CID 10395011

Dtxsid90998124

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

456
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 211.8
[M+Na]+ 727.82222 196.6
[M-H]- 703.82572 199.9
[M+NH4]+ 722.86682 208.2
[M+K]+ 743.79616 210.3
[M+H-H2O]+ 687.83026 198.5
[M+HCOO]- 749.83120 212.2
[M+CH3COO]- 763.84685 243.0
[M+Na-2H]- 725.80767 189.3
[M]+ 704.83245 203.9
[M]- 704.83355 203.9
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