PubChemLite - Iomeprol (C17H22I3N3O8)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO

InChI

InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

InChIKey

NJKDOADNQSYQEV-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-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]+	777.86138	221.3
[M+Na]+	799.84332	205.0
[M-H]-	775.84682	209.7
[M+NH4]+	794.88792	216.0
[M+K]+	815.81726	220.1
[M+H-H2O]+	759.85136	207.9
[M+HCOO]-	821.85230	220.8
[M+CH3COO]-	835.86795	251.3
[M+Na-2H]-	797.82877	197.9
[M]+	776.85355	215.2
[M]-	776.85465	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.86138

221.3

[M+Na]+

799.84332

205.0

[M-H]-

775.84682

209.7

[M+NH4]+

794.88792

216.0

[M+K]+

815.81726

220.1

[M+H-H2O]+

759.85136

207.9

[M+HCOO]-

821.85230

220.8

[M+CH3COO]-

835.86795

251.3

[M+Na-2H]-

797.82877

197.9

[M]+

776.85355

215.2

[M]-

776.85465

215.2

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

Iomeprol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe