CID 46227796

Chembl595044

Structural Information

Molecular Formula
C22H21NO4
SMILES
CC1=CC=C(N1C2=CC(=C(C=C2)C3=CC=C(C=C3)CCC(=O)O)C(=O)O)C
InChI
InChI=1S/C22H21NO4/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/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKey
XKLQFSYLYXOADT-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.14706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15434 186.3
[M+Na]+ 386.13628 193.6
[M-H]- 362.13978 193.0
[M+NH4]+ 381.18088 197.8
[M+K]+ 402.11022 188.3
[M+H-H2O]+ 346.14432 177.8
[M+HCOO]- 408.14526 204.9
[M+CH3COO]- 422.16091 214.0
[M+Na-2H]- 384.12173 183.4
[M]+ 363.14651 188.2
[M]- 363.14761 188.2
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.