CID 46227794

Chembl610200

Structural Information

Molecular Formula
C22H19NO4
SMILES
CC1=CC=C(N1C2=CC(=C(C=C2)C3=CC=C(C=C3)/C=C/C(=O)O)C(=O)O)C
InChI
InChI=1S/C22H19NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-13H,1-2H3,(H,24,25)(H,26,27)/b12-7+
InChIKey
LAEBYYZZAGMFCM-KPKJPENVSA-N
Compound name
2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.1314 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13868 185.6
[M+Na]+ 384.12062 193.2
[M-H]- 360.12412 192.4
[M+NH4]+ 379.16522 197.1
[M+K]+ 400.09456 187.3
[M+H-H2O]+ 344.12866 177.1
[M+HCOO]- 406.12960 204.3
[M+CH3COO]- 420.14525 212.6
[M+Na-2H]- 382.10607 182.6
[M]+ 361.13085 186.7
[M]- 361.13195 186.7
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.