CID 514257

Chembl425693

Structural Information

Molecular Formula

C₂₂H₂₃NO₂

SMILES

CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=C3)C4CCCCC4

InChI

InChI=1S/C22H23NO2/c1-23-19-14-17(22(24)25)12-13-18(19)20(15-8-4-2-5-9-15)21(23)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3,(H,24,25)

InChIKey

BTHWMJUPMGCKFS-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-methyl-2-phenylindole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 333.17288 Da
Monoisotopic Mass: 5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	334.18016	180.4
[M+Na]+	356.16210	186.9
[M-H]-	332.16560	188.3
[M+NH4]+	351.20670	194.5
[M+K]+	372.13604	180.6
[M+H-H2O]+	316.17014	171.3
[M+HCOO]-	378.17108	197.6
[M+CH3COO]-	392.18673	190.4
[M+Na-2H]-	354.14755	180.1
[M]+	333.17233	177.9
[M]-	333.17343	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe