PubChemLite - Iopromide (C18H24I3N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

InChIKey

DGAIEPBNLOQYER-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-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]+	791.87708	244.0
[M+Na]+	813.85902	228.4
[M+NH4]+	808.90362	261.7
[M+K]+	829.83296	233.9
[M-H]-	789.86252	227.8
[M+Na-2H]-	811.84447	218.0
[M]+	790.86925	234.4
[M]-	790.87035	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.87708

244.0

[M+Na]+

813.85902

228.4

[M+NH4]+

808.90362

261.7

[M+K]+

829.83296

233.9

[M-H]-

789.86252

227.8

[M+Na-2H]-

811.84447

218.0

[M]+

790.86925

234.4

[M]-

790.87035

234.4

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

Iopromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe