Iotetric acid (C24H22I6N2O10)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

InChI

InChI=1S/C24H22I6N2O10/c25-11-7-13(27)21(19(29)17(11)23(35)36)31-15(33)9-41-5-3-39-1-2-40-4-6-42-10-16(34)32-22-14(28)8-12(26)18(20(22)30)24(37)38/h7-8H,1-6,9-10H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)

InChIKey

XPEPMWYMISJEEQ-UHFFFAOYSA-N

Compound name

3-[[2-[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]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]+	1260.561576	269.0
[M+Na]+	1282.543518	257.7
[M-H]-	1258.547024	267.2
[M+NH4]+	1277.588123	361.4
[M+K]+	1298.517458	265.3
[M+H-H2O]+	1242.551560	260.0
[M+HCOO]-	1304.552501	361.2
[M+CH3COO]-	1318.568151	258.2
[M+Na-2H]-	1280.528966	236.7
[M]+	1259.55375142	263.8
[M]-	1259.55484858	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1260.561576

269.0

[M+Na]+

1282.543518

257.7

[M-H]-

1258.547024

267.2

[M+NH4]+

1277.588123

361.4

[M+K]+

1298.517458

265.3

[M+H-H2O]+

1242.551560

260.0

[M+HCOO]-

1304.552501

361.2

[M+CH3COO]-

1318.568151

258.2

[M+Na-2H]-

1280.528966

236.7

[M]+

1259.55375142

263.8

[M]-

1259.55484858

263.8

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

Iotetric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe