CID 210856

2-phenyl-3-(3-(2-oxo-1-pyrrolidinyl)-2,4,6-triiodophenyl)propionic acid sodium salt

Structural Information

Molecular Formula
C19H16I3NO3
SMILES
C1CC(=O)N(C1)C2=C(C=C(C(=C2I)CC(C3=CC=CC=C3)C(=O)O)I)I
InChI
InChI=1S/C19H16I3NO3/c20-14-10-15(21)18(23-8-4-7-16(23)24)17(22)13(14)9-12(19(25)26)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,25,26)
InChIKey
QFOVANCSWBSVSC-UHFFFAOYSA-N
Compound name
2-phenyl-3-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.8264 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.83368 199.9
[M+Na]+ 709.81562 186.4
[M-H]- 685.81912 191.3
[M+NH4]+ 704.86022 198.1
[M+K]+ 725.78956 198.0
[M+H-H2O]+ 669.82366 185.6
[M+HCOO]- 731.82460 200.9
[M+CH3COO]- 745.84025 238.8
[M+Na-2H]- 707.80107 179.4
[M]+ 686.82585 192.3
[M]- 686.82695 192.3
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.