PubChemLite - (2r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-6-amino-2-[[(2s)-5-amino-2-[[(2s)-2-[[2-[[(2s)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoic acid (C88H148N26O24S2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C88H148N26O24S2/c1-47(2)40-62(109-74(125)56(17-9-12-34-90)102-73(124)55(16-8-11-33-89)103-78(129)60(29-30-68(93)119)107-81(132)63(42-50-21-25-52(117)26-22-50)101-69(120)45-100-72(123)54(92)31-38-139-6)80(131)105-59(20-15-37-99-88(96)97)77(128)113-67(46-115)84(135)108-61(32-39-140-7)79(130)114-71(49(5)116)85(136)111-65(44-70(121)122)83(134)104-57(18-10-13-35-91)75(126)110-64(43-51-23-27-53(118)28-24-51)82(133)106-58(19-14-36-98-87(94)95)76(127)112-66(86(137)138)41-48(3)4/h21-28,47-49,54-67,71,115-118H,8-20,29-46,89-92H2,1-7H3,(H2,93,119)(H,100,123)(H,101,120)(H,102,124)(H,103,129)(H,104,134)(H,105,131)(H,106,133)(H,107,132)(H,108,135)(H,109,125)(H,110,126)(H,111,136)(H,112,127)(H,113,128)(H,114,130)(H,121,122)(H,137,138)(H4,94,95,98)(H4,96,97,99)/t49-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67+,71+/m1/s1

InChIKey

JWHYLXIYRUKJMZ-OYUMHGHDSA-N

Compound name

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	2018.0675	414.5
[M+Na]+	2040.0494	392.4
[M-H]-	2016.0529	417.8
[M+NH4]+	2035.0940	403.2
[M+K]+	2056.0234	395.9
[M+H-H2O]+	2000.0575	385.0
[M+HCOO]-	2062.0584	398.3
[M+CH3COO]-	2076.0741	395.5
[M+Na-2H]-	2038.0349	442.2
[M]+	2017.0597	362.7
[M]-	2017.0607	362.7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe