PubChemLite - 10395-29-6 (C30H32I6N4O8)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCC)I)I)C(=O)O)I

InChI

InChI=1S/C30H32I6N4O8/c1-3-11-37-27(43)15-19(31)17(29(45)46)23(35)25(21(15)33)39-13(41)9-7-5-6-8-10-14(42)40-26-22(34)16(28(44)38-12-4-2)20(32)18(24(26)36)30(47)48/h3-12H2,1-2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)(H,45,46)(H,47,48)

InChIKey

WWMQPIVGWJJURC-UHFFFAOYSA-N

Compound name

3-[[8-[3-carboxy-2,4,6-triiodo-5-(propylcarbamoyl)anilino]-8-oxooctanoyl]amino]-2,4,6-triiodo-5-(propylcarbamoyl)benzoic 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]+	1338.6561	361.6
[M+Na]+	1360.6380	363.3
[M-H]-	1336.6415	362.7
[M+NH4]+	1355.6826	362.7
[M+K]+	1376.6120	362.7
[M+H-H2O]+	1320.6461	251.2
[M+HCOO]-	1382.6470	361.5
[M+CH3COO]-	1396.6627	261.0
[M+Na-2H]-	1358.6235	313.2
[M]+	1337.6483	358.6
[M]-	1337.6493	358.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1338.6561

361.6

[M+Na]+

1360.6380

363.3

[M-H]-

1336.6415

362.7

[M+NH4]+

1355.6826

362.7

[M+K]+

1376.6120

362.7

[M+H-H2O]+

1320.6461

251.2

[M+HCOO]-

1382.6470

361.5

[M+CH3COO]-

1396.6627

261.0

[M+Na-2H]-

1358.6235

313.2

[M]+

1337.6483

358.6

[M]-

1337.6493

358.6

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

10395-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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