CID 514262

Chembl215233

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₂

SMILES

CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=N3)C4CCCCC4

InChI

InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)

InChIKey

JXMRHSOBYAONNP-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 334.16812 Da
Monoisotopic Mass: 4.7
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]+	335.17540	180.4
[M+Na]+	357.15734	187.4
[M-H]-	333.16084	187.1
[M+NH4]+	352.20194	193.1
[M+K]+	373.13128	181.0
[M+H-H2O]+	317.16538	170.5
[M+HCOO]-	379.16632	196.7
[M+CH3COO]-	393.18197	190.1
[M+Na-2H]-	355.14279	180.7
[M]+	334.16757	178.1
[M]-	334.16867	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe