CID 13142381

5-(acetylmethylamino)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Structural Information

Molecular Formula
C17H22I3N3O7
SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C17H22I3N3O7/c1-7(26)23(2)15-13(19)10(16(29)21-3-8(27)5-24)12(18)11(14(15)20)17(30)22-4-9(28)6-25/h8-9,24-25,27-28H,3-6H2,1-2H3,(H,21,29)(H,22,30)
InChIKey
ZJPDTNYOSIOAPE-UHFFFAOYSA-N
Compound name
5-[acetyl(methyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

760.8592 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.86648 216.0
[M+Na]+ 783.84842 200.3
[M-H]- 759.85192 205.2
[M+NH4]+ 778.89302 211.7
[M+K]+ 799.82236 215.2
[M+H-H2O]+ 743.85646 202.8
[M+HCOO]- 805.85740 216.5
[M+CH3COO]- 819.87305 251.0
[M+Na-2H]- 781.83387 193.1
[M]+ 760.85865 210.3
[M]- 760.85975 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