PubChemLite - 2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid (C53H83ClN12O20)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=CC(=C1)CCC(CC(=O)N[C@H]2COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H83ClN12O20/c1-4-6-9-21-85-30-12-10-11-28(22-30)14-15-29(68)23-38(70)58-36-26-86-53(84)41(37(69)25-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(27(3)67)64-47(77)34(17-20-57)61-45(75)32(13-7-8-18-55)60-48(78)35(24-39(71)72)63-46(76)33(16-19-56)62-49(36)79/h5,10-12,22,27,29,32-37,40-43,67-69,73H,4,6-9,13-21,23-26,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+/t27-,29?,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

JMUAFFJKLXIRDM-XDFGCFRMSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[3-hydroxy-5-(3-pentoxyphenyl)pentanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1243.5608	304.0
[M+Na]+	1265.5427	298.6
[M-H]-	1241.5462	294.4
[M+NH4]+	1260.5873	297.8
[M+K]+	1281.5167	281.9
[M+H-H2O]+	1225.5508	272.6
[M+HCOO]-	1287.5517	297.7
[M+CH3COO]-	1301.5674	299.6
[M+Na-2H]-	1263.5282	318.1
[M]+	1242.5530	298.7
[M]-	1242.5540	298.7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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