PubChemLite - Iopentol (C20H28I3N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

InChI

InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

InChIKey

IUNJANQVIJDFTQ-UHFFFAOYSA-N

Compound name

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

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]+	835.90328	233.5
[M+Na]+	857.88522	318.2
[M-H]-	833.88872	317.2
[M+NH4]+	852.92982	315.4
[M+K]+	873.85916	231.9
[M+H-H2O]+	817.89326	219.8
[M+HCOO]-	879.89420	308.3
[M+CH3COO]-	893.90985	258.0
[M+Na-2H]-	855.87067	208.8
[M]+	834.89545	301.7
[M]-	834.89655	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.90328

233.5

[M+Na]+

857.88522

318.2

[M-H]-

833.88872

317.2

[M+NH4]+

852.92982

315.4

[M+K]+

873.85916

231.9

[M+H-H2O]+

817.89326

219.8

[M+HCOO]-

879.89420

308.3

[M+CH3COO]-

893.90985

258.0

[M+Na-2H]-

855.87067

208.8

[M]+

834.89545

301.7

[M]-

834.89655

301.7

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

Iopentol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe