PubChemLite - Benzoic acid, 3,3'-(ethylenebis(oxyethylenecarbonylimino))bis(5-(butyramidomethyl)-2,4,6-triiodo- (C32H36I6N4O10)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I

InChI

InChI=1S/C32H36I6N4O10/c1-3-5-17(43)39-13-15-23(33)21(31(47)48)27(37)29(25(15)35)41-19(45)7-9-51-11-12-52-10-8-20(46)42-30-26(36)16(14-40-18(44)6-4-2)24(34)22(28(30)38)32(49)50/h3-14H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)

InChIKey

KJIZXRRWFGKGRI-UHFFFAOYSA-N

Compound name

3-[(butanoylamino)methyl]-5-[3-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1398.6773	362.0
[M+Na]+	1420.6592	363.6
[M-H]-	1396.6627	363.2
[M+NH4]+	1415.7038	363.3
[M+K]+	1436.6332	363.1
[M+H-H2O]+	1380.6673	361.7
[M+HCOO]-	1442.6682	361.8
[M+CH3COO]-	1456.6839	262.0
[M+Na-2H]-	1418.6447	314.2
[M]+	1397.6695	359.2
[M]-	1397.6705	359.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1398.6773

362.0

[M+Na]+

1420.6592

363.6

[M-H]-

1396.6627

363.2

[M+NH4]+

1415.7038

363.3

[M+K]+

1436.6332

363.1

[M+H-H2O]+

1380.6673

361.7

[M+HCOO]-

1442.6682

361.8

[M+CH3COO]-

1456.6839

262.0

[M+Na-2H]-

1418.6447

314.2

[M]+

1397.6695

359.2

[M]-

1397.6705

359.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzoic acid, 3,3'-(ethylenebis(oxyethylenecarbonylimino))bis(5-(butyramidomethyl)-2,4,6-triiodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe