PubChemLite - L-tryptophan, glycyl-l-asparaginyl-l-tryptophyl-l-histidylglycyl-l-threonyl-l-alanyl-l-prolyl-l-alpha-aspartyl-l-tryptophyl-l-phenylalanyl-l-phenylalanyl-l-asparaginyl-l-tyrosyl-l-tyrosyl-, cyclic (9-1)-peptide (C103H115N23O23)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)NCC(=O)NC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)C(=O)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-85(131)110-51-87(133)114-72(90(105)135)45-86(132)115-77(40-60-47-107-69-23-12-9-20-66(60)69)96(141)121-79(43-63-50-106-53-112-63)91(136)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-78(41-61-48-108-70-24-13-10-21-67(61)70)97(142)118-73(36-56-16-5-3-6-17-56)92(137)116-74(37-57-18-7-4-8-19-57)94(139)122-80(44-84(104)130)98(143)119-75(38-58-27-31-64(128)32-28-58)93(138)117-76(39-59-29-33-65(129)34-30-59)95(140)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,135)(H,106,112)(H,110,131)(H,111,136)(H,113,146)(H,114,133)(H,115,132)(H,116,137)(H,117,138)(H,118,142)(H,119,143)(H,120,144)(H,121,141)(H,122,139)(H,123,145)(H,124,140)(H,125,134)(H,148,149)/t54-,55+,72?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1

InChIKey

GKJHBAGJUMHZCI-WOMVBXCFSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,15S,26S,29S)-19-carbamoyl-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,21,24,28-nonaoxo-1,4,7,10,13,16,20,23,27-nonazabicyclo[27.3.0]dotriacontane-26-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	2042.8609	265.1
[M+Na]+	2064.8428	267.8
[M-H]-	2040.8463	266.0
[M+NH4]+	2059.8874	265.1
[M+K]+	2080.8168	261.9
[M+H-H2O]+	2024.8509	237.4
[M+HCOO]-	2086.8518	264.6
[M+CH3COO]-	2100.8675	265.8
[M+Na-2H]-	2062.8283	284.4
[M]+	2041.8531	278.8
[M]-	2041.8541	278.8

L-tryptophan, glycyl-l-asparaginyl-l-tryptophyl-l-histidylglycyl-l-threonyl-l-alanyl-l-prolyl-l-alpha-aspartyl-l-tryptophyl-l-phenylalanyl-l-phenylalanyl-l-asparaginyl-l-tyrosyl-l-tyrosyl-, cyclic (9-1)-peptide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe