CID 46227791

Chembl610199

Structural Information

Molecular Formula
C20H17NO4
SMILES
CC1=CC=C(N1C2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(=O)O)C
InChI
InChI=1S/C20H17NO4/c1-12-3-4-13(2)21(12)16-9-10-17(18(11-16)20(24)25)14-5-7-15(8-6-14)19(22)23/h3-11H,1-2H3,(H,22,23)(H,24,25)
InChIKey
FQNRIHKEBGGULG-UHFFFAOYSA-N
Compound name
2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.11575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12303 177.2
[M+Na]+ 358.10497 185.4
[M-H]- 334.10847 184.3
[M+NH4]+ 353.14957 189.8
[M+K]+ 374.07891 180.5
[M+H-H2O]+ 318.11301 169.1
[M+HCOO]- 380.11395 196.4
[M+CH3COO]- 394.12960 208.1
[M+Na-2H]- 356.09042 175.3
[M]+ 335.11520 178.5
[M]- 335.11630 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.