Iobitridol (C20H28I3N3O9)

Structural Information

Molecular Formula

SMILES

CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I

InChI

InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

InChIKey

YLPBXIKWXNRACS-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-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]+	835.903276	231.1
[M+Na]+	857.885218	317.1
[M-H]-	833.888724	316.5
[M+NH4]+	852.929823	314.9
[M+K]+	873.859158	230.0
[M+H-H2O]+	817.893260	217.8
[M+HCOO]-	879.894201	305.6
[M+CH3COO]-	893.909851	258.6
[M+Na-2H]-	855.870666	206.1
[M]+	834.89545142	300.5
[M]-	834.89654858	300.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.903276

231.1

[M+Na]+

857.885218

317.1

[M-H]-

833.888724

316.5

[M+NH4]+

852.929823

314.9

[M+K]+

873.859158

230.0

[M+H-H2O]+

817.893260

217.8

[M+HCOO]-

879.894201

305.6

[M+CH3COO]-

893.909851

258.6

[M+Na-2H]-

855.870666

206.1

[M]+

834.89545142

300.5

[M]-

834.89654858

300.5

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

Iobitridol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe