PubChemLite - Iotroxic acid (C22H18I6N2O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

JXMIBUGMYLQZGO-UHFFFAOYSA-N

Compound name

3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]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]+	1216.5354	265.2
[M+Na]+	1238.5173	254.0
[M-H]-	1214.5208	263.4
[M+NH4]+	1233.5619	260.1
[M+K]+	1254.4913	261.6
[M+H-H2O]+	1198.5254	256.3
[M+HCOO]-	1260.5263	259.2
[M+CH3COO]-	1274.5420	257.4
[M+Na-2H]-	1236.5028	233.1
[M]+	1215.5276	259.8
[M]-	1215.5286	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1216.5354

265.2

[M+Na]+

1238.5173

254.0

[M-H]-

1214.5208

263.4

[M+NH4]+

1233.5619

260.1

[M+K]+

1254.4913

261.6

[M+H-H2O]+

1198.5254

256.3

[M+HCOO]-

1260.5263

259.2

[M+CH3COO]-

1274.5420

257.4

[M+Na-2H]-

1236.5028

233.1

[M]+

1215.5276

259.8

[M]-

1215.5286

259.8

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

Iotroxic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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