CID 46781145

Desmethoxy iopromide

Structural Information

Molecular Formula
C17H22I3N3O7
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C17H22I3N3O7/c1-7(26)22-15-13(19)10(16(29)21-3-8(27)5-24)12(18)11(14(15)20)17(30)23(2)4-9(28)6-25/h8-9,24-25,27-28H,3-6H2,1-2H3,(H,21,29)(H,22,26)
InChIKey
USZSPRUWTHXRRB-UHFFFAOYSA-N
Compound name
5-acetamido-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

15
Patents

760.8592 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.866476 216.0
[M+Na]+ 783.848418 200.3
[M-H]- 759.851924 205.2
[M+NH4]+ 778.893023 211.7
[M+K]+ 799.822358 215.2
[M+H-H2O]+ 743.856460 202.8
[M+HCOO]- 805.857401 216.5
[M+CH3COO]- 819.873051 251.0
[M+Na-2H]- 781.833866 193.1
[M]+ 760.85865142 210.3
[M]- 760.85974858 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe