PubChemLite - Chembl364942 (C31H37F2N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC(=C3)CN4CCCC(C4)(F)F)C5CCCCC5

InChI

InChI=1S/C31H37F2N3O3/c1-34(2)27(37)19-36-26-17-24(30(38)39)12-13-25(26)28(22-9-4-3-5-10-22)29(36)23-11-6-8-21(16-23)18-35-15-7-14-31(32,33)20-35/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15,18-20H2,1-2H3,(H,38,39)

InChIKey

HQTFEPBOLXYHCQ-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

Related CIDs

2D Structure

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]+	538.28758	231.9
[M+Na]+	560.26952	234.2
[M-H]-	536.27302	238.5
[M+NH4]+	555.31412	237.5
[M+K]+	576.24346	227.8
[M+H-H2O]+	520.27756	217.8
[M+HCOO]-	582.27850	240.0
[M+CH3COO]-	596.29415	235.8
[M+Na-2H]-	558.25497	224.0
[M]+	537.27975	225.7
[M]-	537.28085	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.28758

231.9

[M+Na]+

560.26952

234.2

[M-H]-

536.27302

238.5

[M+NH4]+

555.31412

237.5

[M+K]+

576.24346

227.8

[M+H-H2O]+

520.27756

217.8

[M+HCOO]-

582.27850

240.0

[M+CH3COO]-

596.29415

235.8

[M+Na-2H]-

558.25497

224.0

[M]+

537.27975

225.7

[M]-

537.28085

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl364942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe