CID 514263

Chembl386508

Structural Information

Molecular Formula

C₂₀H₂₁NO₃

SMILES

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

InChI

InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)

InChIKey

SOOVFVIRAAYMHK-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 323.15213 Da
Monoisotopic Mass: 4.8
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]+	324.159406	175.5
[M+Na]+	346.141348	182.9
[M-H]-	322.144854	184.9
[M+NH4]+	341.185953	190.8
[M+K]+	362.115288	179.0
[M+H-H2O]+	306.149390	168.3
[M+HCOO]-	368.150331	193.8
[M+CH3COO]-	382.165981	186.8
[M+Na-2H]-	344.126796	174.3
[M]+	323.15158142	175.6
[M]-	323.15267858	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe