PubChemLite - Chembl91413 (C29H33F3N2O2S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H33F3N2O2S/c1-33(37(35,36)28-13-6-3-7-14-28)22-26(25-11-8-12-27(21-25)29(30,31)32)17-20-34-18-15-24(16-19-34)23-9-4-2-5-10-23/h2-14,21,24,26H,15-20,22H2,1H3

InChIKey

BVIVJZQNXCSKJB-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(4-phenylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butyl]benzenesulfonamide

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]+	531.22878	225.2
[M+Na]+	553.21072	226.7
[M-H]-	529.21422	231.1
[M+NH4]+	548.25532	228.5
[M+K]+	569.18466	219.8
[M+H-H2O]+	513.21876	210.5
[M+HCOO]-	575.21970	231.3
[M+CH3COO]-	589.23535	247.1
[M+Na-2H]-	551.19617	223.3
[M]+	530.22095	220.3
[M]-	530.22205	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22878

225.2

[M+Na]+

553.21072

226.7

[M-H]-

529.21422

231.1

[M+NH4]+

548.25532

228.5

[M+K]+

569.18466

219.8

[M+H-H2O]+

513.21876

210.5

[M+HCOO]-

575.21970

231.3

[M+CH3COO]-

589.23535

247.1

[M+Na-2H]-

551.19617

223.3

[M]+

530.22095

220.3

[M]-

530.22205

220.3

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

Chembl91413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe