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	223.4
[M+Na]+	813.85902	207.2
[M-H]-	789.86252	212.4
[M+NH4]+	808.90362	313.6
[M+K]+	829.83296	222.5
[M+H-H2O]+	773.86706	209.8
[M+HCOO]-	835.86800	309.1
[M+CH3COO]-	849.88365	254.0
[M+Na-2H]-	811.84447	200.1
[M]+	790.86925	218.5
[M]-	790.87035	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.87708

223.4

[M+Na]+

813.85902

207.2

[M-H]-

789.86252

212.4

[M+NH4]+

808.90362

313.6

[M+K]+

829.83296

222.5

[M+H-H2O]+

773.86706

209.8

[M+HCOO]-

835.86800

309.1

[M+CH3COO]-

849.88365

254.0

[M+Na-2H]-

811.84447

200.1

[M]+

790.86925

218.5

[M]-

790.87035

218.5

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