PubChemLite - Isophthalamic acid, 5,5'-(octamethylenebis(carbonylimino))bis(n-butyl-2,4,6-triiodo- (C34H40I6N4O8)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCCC)I)I)C(=O)O)I

InChI

InChI=1S/C34H40I6N4O8/c1-3-5-15-41-31(47)19-23(35)21(33(49)50)27(39)29(25(19)37)43-17(45)13-11-9-7-8-10-12-14-18(46)44-30-26(38)20(32(48)42-16-6-4-2)24(36)22(28(30)40)34(51)52/h3-16H2,1-2H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H,49,50)(H,51,52)

InChIKey

KYZVCOASUJDGKE-UHFFFAOYSA-N

Compound name

3-(butylcarbamoyl)-5-[[10-[3-(butylcarbamoyl)-5-carboxy-2,4,6-triiodoanilino]-10-oxodecanoyl]amino]-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]+	1394.7187	362.7
[M+Na]+	1416.7006	364.3
[M-H]-	1392.7041	363.7
[M+NH4]+	1411.7452	363.8
[M+K]+	1432.6746	364.0
[M+H-H2O]+	1376.7087	362.3
[M+HCOO]-	1438.7096	362.4
[M+CH3COO]-	1452.7253	262.1
[M+Na-2H]-	1414.6861	314.4
[M]+	1393.7109	359.7
[M]-	1393.7119	359.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1394.7187

362.7

[M+Na]+

1416.7006

364.3

[M-H]-

1392.7041

363.7

[M+NH4]+

1411.7452

363.8

[M+K]+

1432.6746

364.0

[M+H-H2O]+

1376.7087

362.3

[M+HCOO]-

1438.7096

362.4

[M+CH3COO]-

1452.7253

262.1

[M+Na-2H]-

1414.6861

314.4

[M]+

1393.7109

359.7

[M]-

1393.7119

359.7

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

Isophthalamic acid, 5,5'-(octamethylenebis(carbonylimino))bis(n-butyl-2,4,6-triiodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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