CID 10395011

76801-93-9

Structural Information

Molecular Formula
C14H18I3N3O6
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
InChIKey
KAEGSAWWVYMWIQ-UHFFFAOYSA-N
Compound name
5-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

450
Patents

704.833 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.84028 226.0
[M+Na]+ 727.82222 211.2
[M+NH4]+ 722.86682 217.3
[M+K]+ 743.79616 216.6
[M-H]- 703.82572 210.2
[M+Na-2H]- 725.80767 201.1
[M]+ 704.83245 216.6
[M]- 704.83355 216.6
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