CID 57587548

N-desmethoxyacetyl iopromide

Structural Information

Molecular Formula
C15H20I3N3O6
SMILES
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)N)I
InChI
InChI=1S/C15H20I3N3O6/c1-21(3-7(25)5-23)15(27)9-10(16)8(11(17)13(19)12(9)18)14(26)20-2-6(24)4-22/h6-7,22-25H,2-5,19H2,1H3,(H,20,26)
InChIKey
FTNNWQKXUALWMW-UHFFFAOYSA-N
Compound name
5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

718.8486 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.855876 211.9
[M+Na]+ 741.837818 196.6
[M-H]- 717.841324 200.7
[M+NH4]+ 736.882423 208.4
[M+K]+ 757.811758 211.1
[M+H-H2O]+ 701.845860 198.7
[M+HCOO]- 763.846801 212.5
[M+CH3COO]- 777.862451 246.4
[M+Na-2H]- 739.823266 189.0
[M]+ 718.84805142 205.0
[M]- 718.84914858 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe