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]+	777.861376	222.8
[M+Na]+	799.843318	206.3
[M-H]-	775.846824	210.5
[M+NH4]+	794.887923	217.2
[M+K]+	815.817258	221.0
[M+H-H2O]+	759.851360	209.5
[M+HCOO]-	821.852301	221.5
[M+CH3COO]-	835.867951	250.3
[M+Na-2H]-	797.828766	199.0
[M]+	776.85355142	215.6
[M]-	776.85464858	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.861376

222.8

[M+Na]+

799.843318

206.3

[M-H]-

775.846824

210.5

[M+NH4]+

794.887923

217.2

[M+K]+

815.817258

221.0

[M+H-H2O]+

759.851360

209.5

[M+HCOO]-

821.852301

221.5

[M+CH3COO]-

835.867951

250.3

[M+Na-2H]-

797.828766

199.0

[M]+

776.85355142

215.6

[M]-

776.85464858

215.6

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