PubChemLite - Iopamidol (C17H22I3N3O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O

InChI

InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

InChIKey

XQZXYNRDCRIARQ-LURJTMIESA-N

Compound name

1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-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	243.3
[M+Na]+	799.84332	227.3
[M+NH4]+	794.88792	257.9
[M+K]+	815.81726	233.1
[M-H]-	775.84682	226.6
[M+Na-2H]-	797.82877	216.7
[M]+	776.85355	233.4
[M]-	776.85465	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.86138

243.3

[M+Na]+

799.84332

227.3

[M+NH4]+

794.88792

257.9

[M+K]+

815.81726

233.1

[M-H]-

775.84682

226.6

[M+Na-2H]-

797.82877

216.7

[M]+

776.85355

233.4

[M]-

776.85465

233.4

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

Iopamidol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe