CID 11115326

5-acetamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

Structural Information

Molecular Formula
C16H20I3N3O7
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
InChIKey
BHCBLTRDEYPMFZ-UHFFFAOYSA-N
Compound name
5-acetamido-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

1062
Patents

746.8435 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.850776 216.1
[M+Na]+ 769.832718 200.4
[M-H]- 745.836224 204.5
[M+NH4]+ 764.877323 211.7
[M+K]+ 785.806658 214.6
[M+H-H2O]+ 729.840760 202.8
[M+HCOO]- 791.841701 216.3
[M+CH3COO]- 805.857351 247.8
[M+Na-2H]- 767.818166 193.5
[M]+ 746.84295142 209.4
[M]- 746.84404858 209.4
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