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

508
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.