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-[[(3r)-3-hydroxyhexadecanoyl]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 (C53H91ClN12O19)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=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](NC1=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(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+/t29-,30+,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

KZSKIDBMTSZKLE-KXQKGWLWSA-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-[[(3R)-3-hydroxyhexadecanoyl]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]+	1235.6285	308.7
[M+Na]+	1257.6104	301.8
[M-H]-	1233.6139	297.6
[M+NH4]+	1252.6550	301.6
[M+K]+	1273.5844	285.7
[M+H-H2O]+	1217.6185	277.8
[M+HCOO]-	1279.6194	301.4
[M+CH3COO]-	1293.6351	303.3
[M+Na-2H]-	1255.5959	322.0
[M]+	1234.6207	299.8
[M]-	1234.6217	299.8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe