CID 458082

3-(o-carboxyphenyl)-6-phenyllutidinic acid

Structural Information

Molecular Formula
C20H13NO6
SMILES
C1=CC=C(C=C1)C2=NC(=C(C(=C2)C(=O)O)C3=CC=CC=C3C(=O)O)C(=O)O
InChI
InChI=1S/C20H13NO6/c22-18(23)13-9-5-4-8-12(13)16-14(19(24)25)10-15(21-17(16)20(26)27)11-6-2-1-3-7-11/h1-10H,(H,22,23)(H,24,25)(H,26,27)
InChIKey
DWYYPJXJSGDLRA-UHFFFAOYSA-N
Compound name
3-(2-carboxyphenyl)-6-phenylpyridine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.07428 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08156 180.6
[M+Na]+ 386.06350 187.0
[M-H]- 362.06700 185.7
[M+NH4]+ 381.10810 188.5
[M+K]+ 402.03744 182.8
[M+H-H2O]+ 346.07154 171.2
[M+HCOO]- 408.07248 196.9
[M+CH3COO]- 422.08813 210.0
[M+Na-2H]- 384.04895 180.7
[M]+ 363.07373 180.2
[M]- 363.07483 180.2
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.