CID 210847

21761-90-0

Structural Information

Molecular Formula
C20H18I3NO3
SMILES
C1CCN(C(=O)C1)C2=C(C=C(C(=C2I)CC(C3=CC=CC=C3)C(=O)O)I)I
InChI
InChI=1S/C20H18I3NO3/c21-15-11-16(22)19(24-9-5-4-8-17(24)25)18(23)14(15)10-13(20(26)27)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,26,27)
InChIKey
PIFQFCTZMBOIEP-UHFFFAOYSA-N
Compound name
2-phenyl-3-[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.8421 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.84938 205.7
[M+Na]+ 723.83132 191.2
[M-H]- 699.83482 196.2
[M+NH4]+ 718.87592 202.2
[M+K]+ 739.80526 202.8
[M+H-H2O]+ 683.83936 190.4
[M+HCOO]- 745.84030 204.9
[M+CH3COO]- 759.85595 240.9
[M+Na-2H]- 721.81677 185.5
[M]+ 700.84155 196.7
[M]- 700.84265 196.7
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.