CID 514285

Chembl214031

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₂

SMILES

C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=CC=CC=N4

InChI

InChI=1S/C20H20N2O2/c23-20(24)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H,23,24)

InChIKey

VAOIEQWVQCEWJO-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-pyridin-2-yl-1H-indole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 320.15247 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]+	321.15975	175.3
[M+Na]+	343.14169	181.4
[M-H]-	319.14519	180.4
[M+NH4]+	338.18629	187.5
[M+K]+	359.11563	174.4
[M+H-H2O]+	303.14973	165.7
[M+HCOO]-	365.15067	190.4
[M+CH3COO]-	379.16632	184.4
[M+Na-2H]-	341.12714	176.5
[M]+	320.15192	170.5
[M]-	320.15302	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe