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Informasi Struktural

Rumus Molekul: C105H169N27O32

SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@H](C)N

InChI: InChI=1S/C105H169N27O32/c11-56(8)81(95(154)117-64(46-55(6)7)99(158)126-37-15-25-71(126)90(149)113-60(104(163)164)32-33-78(107)138)122-94(153)75-29-19-41-130(75)103(162)82(58(10)137)123-84(143)61(47-80(140)141)114-86(145)66(50-134)118-89(148)70-24-13-35-124(70)79(139)48-111-88(147)69-23-14-36-125(69)97(156)62(44-53(2)3)115-83(142)59(22-12-34-110-105(108)109)112-85(144)65(49-133)119-91(150)72-26-17-39-128(72)100(159)68(52-136)121-93(152)73-27-16-38-127(73)98(157)63(45-54(4)5)116-87(146)67(51-135)120-92(151)74-28-18-40-129(74)101(160)77-31-21-43-132(77)102(161)76-30-20-42-131(76)96(155)57(9)106/h53-77,81-82,133-137H,11-52,106H2,1-10H3,(H2,107,138)(H,111,147)(H,112,144)(H,113,149)(H,114,145)(H,115,142)(H,116,146)(H,117,154)(H,118,148)(H,119,150)(H,120,151)(H,121,152)(H,122,153)(H,123,143)(H,140,141)(H,163,164)(H4,108,109,110)/t56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-/m0/s1

InChIKey: UQHLFCUMFKQWEV-QBBOMDFKSA-N

Nama Senyawa: (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Prediksi Penampang Lintang Tumbukan (CCS)

Adduct | m/z | Prediksi CCS (Ų)
[M+H]+ | 2321.2500 | 435.1
[M+Na]+ | 2343.2319 | 416.7
[M-H]- | 2319.2354 | 437.8
[M+NH4]+ | 2338.2765 | 425.7
[M+K]+ | 2359.2059 | 424.5
[M+H-H2O]+ | 2303.2400 | 407.1
[M+HCOO]- | 2365.2409 | 420.3
[M+CH3COO]- | 2379.2566 | 416.9
[M+Na-2H]- | 2341.2174 | 445.9
[M]+ | 2320.2422 | 399.2
[M]- | 2320.2432 | 399.2
m/z: rasio massa terhadap muatan adduct. Nilai Prediksi Penampang Lintang Tumbukan (CCS) (Ų) per adduct dihitung menggunakan CCSbase.

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