CID 3044553

Brn 2918625

Structural Information

Molecular Formula
C15H16I3N3O6
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC)I)C(=O)NCCC(=O)O)I
InChI
InChI=1S/C15H16I3N3O6/c1-19-14(25)8-10(16)9(15(26)20-4-3-7(23)24)12(18)13(11(8)17)21-6(22)5-27-2/h3-5H2,1-2H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKey
RUVULDYMOGRFPB-UHFFFAOYSA-N
Compound name
3-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.8173 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.82458 203.2
[M+Na]+ 737.80652 188.9
[M-H]- 713.81002 193.7
[M+NH4]+ 732.85112 200.8
[M+K]+ 753.78046 203.3
[M+H-H2O]+ 697.81456 189.8
[M+HCOO]- 759.81550 206.9
[M+CH3COO]- 773.83115 247.1
[M+Na-2H]- 735.79197 182.8
[M]+ 714.81675 198.7
[M]- 714.81785 198.7
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.