CID 3021792

3-(2-(4-cyclohexylphenyl)-5-methyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C24H25NO2
SMILES
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=CC=C(C=C3)C4CCCCC4
InChI
InChI=1S/C24H25NO2/c1-17-10-15-23(25(17)22-9-5-8-21(16-22)24(26)27)20-13-11-19(12-14-20)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,26,27)
InChIKey
HJUKCXWWRYXJDM-UHFFFAOYSA-N
Compound name
3-[2-(4-cyclohexylphenyl)-5-methylpyrrol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.18854 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.19582 188.2
[M+Na]+ 382.17776 192.8
[M-H]- 358.18126 197.8
[M+NH4]+ 377.22236 199.7
[M+K]+ 398.15170 186.3
[M+H-H2O]+ 342.18580 178.1
[M+HCOO]- 404.18674 204.9
[M+CH3COO]- 418.20239 197.1
[M+Na-2H]- 380.16321 185.3
[M]+ 359.18799 183.6
[M]- 359.18909 183.6
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.