CID 16072890

Chembl213235

Structural Information

Molecular Formula
C22H21NO2
SMILES
C1CCC(CC1)C2=C(N=C3C=CC(=CC3=C2)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C22H21NO2/c24-22(25)17-11-12-20-18(13-17)14-19(15-7-3-1-4-8-15)21(23-20)16-9-5-2-6-10-16/h2,5-6,9-15H,1,3-4,7-8H2,(H,24,25)
InChIKey
QFABODRYARQEBM-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-phenylquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.15723 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16451 179.4
[M+Na]+ 354.14645 184.0
[M-H]- 330.14995 186.1
[M+NH4]+ 349.19105 191.0
[M+K]+ 370.12039 177.7
[M+H-H2O]+ 314.15449 169.0
[M+HCOO]- 376.15543 194.3
[M+CH3COO]- 390.17108 188.1
[M+Na-2H]- 352.13190 181.8
[M]+ 331.15668 174.0
[M]- 331.15778 174.0
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.