PubChemLite - Iohexol (C19H26I3N3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

InChIKey

NTHXOOBQLCIOLC-UHFFFAOYSA-N

Compound name

5-[acetyl(2,3-dihydroxypropyl)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]+	821.88758	252.7
[M+Na]+	843.86952	264.1
[M+NH4]+	838.91412	262.2
[M+K]+	859.84346	262.6
[M-H]-	819.87302	263.5
[M+Na-2H]-	841.85497	225.4
[M]+	820.87975	261.6
[M]-	820.88085	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.88758

252.7

[M+Na]+

843.86952

264.1

[M+NH4]+

838.91412

262.2

[M+K]+

859.84346

262.6

[M-H]-

819.87302

263.5

[M+Na-2H]-

841.85497

225.4

[M]+

820.87975

261.6

[M]-

820.88085

261.6

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

Iohexol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe