CID 68746

Dtxsid20866226

Structural Information

Molecular Formula
C17H20I3N3O4
SMILES
CC(CNC(=O)C1=C(C(=C(C=C1I)I)N=C(C)N2CCOCC2)I)C(=O)O
InChI
InChI=1S/C17H20I3N3O4/c1-9(17(25)26)8-21-16(24)13-11(18)7-12(19)15(14(13)20)22-10(2)23-3-5-27-6-4-23/h7,9H,3-6,8H2,1-2H3,(H,21,24)(H,25,26)
InChIKey
OUMSIYHSIIRHKR-UHFFFAOYSA-N
Compound name
2-methyl-3-[[2,4,6-triiodo-3-(1-morpholin-4-ylethylideneamino)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

710.8588 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.86608 203.9
[M+Na]+ 733.84802 188.5
[M-H]- 709.85152 195.0
[M+NH4]+ 728.89262 200.1
[M+K]+ 749.82196 202.7
[M+H-H2O]+ 693.85606 189.5
[M+HCOO]- 755.85700 204.2
[M+CH3COO]- 769.87265 245.8
[M+Na-2H]- 731.83347 183.9
[M]+ 710.85825 196.4
[M]- 710.85935 196.4
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