PubChemLite - Brn 2800695 (C29H30I6N4O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I

InChI

InChI=1S/C29H30I6N4O8/c1-12(40)36-10-14-20(30)18(28(44)45)24(34)26(22(14)32)38-16(42)8-6-4-3-5-7-9-17(43)39-27-23(33)15(11-37-13(2)41)21(31)19(25(27)35)29(46)47/h3-11H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)

InChIKey

AZQHFPSJBZBCNP-UHFFFAOYSA-N

Compound name

3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]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]+	1324.6405	258.2
[M+Na]+	1346.6224	363.0
[M-H]-	1322.6259	362.5
[M+NH4]+	1341.6670	362.4
[M+K]+	1362.5964	254.8
[M+H-H2O]+	1306.6305	249.9
[M+HCOO]-	1368.6314	361.2
[M+CH3COO]-	1382.6471	260.7
[M+Na-2H]-	1344.6079	312.9
[M]+	1323.6327	358.3
[M]-	1323.6337	358.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1324.6405

258.2

[M+Na]+

1346.6224

363.0

[M-H]-

1322.6259

362.5

[M+NH4]+

1341.6670

362.4

[M+K]+

1362.5964

254.8

[M+H-H2O]+

1306.6305

249.9

[M+HCOO]-

1368.6314

361.2

[M+CH3COO]-

1382.6471

260.7

[M+Na-2H]-

1344.6079

312.9

[M]+

1323.6327

358.3

[M]-

1323.6337

358.3

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

Brn 2800695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe