CID 514266

Chembl383960

Structural Information

Molecular Formula

C₁₈H₁₇NO₃

SMILES

C1CCC(C1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=COC=C4

InChI

InChI=1S/C18H17NO3/c20-18(21)12-5-6-14-15(9-12)19-17(13-7-8-22-10-13)16(14)11-3-1-2-4-11/h5-11,19H,1-4H2,(H,20,21)

InChIKey

BLBBWYDVOZQBRR-UHFFFAOYSA-N

Compound name

3-cyclopentyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 295.12085 Da
Monoisotopic Mass: 4.3
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]+	296.128126	166.5
[M+Na]+	318.110068	174.2
[M-H]-	294.113574	175.3
[M+NH4]+	313.154673	183.9
[M+K]+	334.084008	170.3
[M+H-H2O]+	278.118110	161.0
[M+HCOO]-	340.119051	186.3
[M+CH3COO]-	354.134701	178.4
[M+Na-2H]-	316.095516	165.1
[M]+	295.12030142	166.2
[M]-	295.12139858	166.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.