PubChemLite - Chembl82838 (C29H32ClF3N2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H32ClF3N2O2S/c1-34(38(36,37)28-11-3-2-4-12-28)21-25(24-8-6-10-27(30)20-24)15-18-35-16-13-22(14-17-35)23-7-5-9-26(19-23)29(31,32)33/h2-12,19-20,22,25H,13-18,21H2,1H3/t25-/m1/s1

InChIKey

HJKLDWTVFUDTGJ-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylbenzenesulfonamide

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]+	565.18978	230.3
[M+Na]+	587.17172	233.4
[M-H]-	563.17522	236.7
[M+NH4]+	582.21632	233.6
[M+K]+	603.14566	225.5
[M+H-H2O]+	547.17976	216.3
[M+HCOO]-	609.18070	232.1
[M+CH3COO]-	623.19635	251.5
[M+Na-2H]-	585.15717	227.6
[M]+	564.18195	228.7
[M]-	564.18305	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.18978

230.3

[M+Na]+

587.17172

233.4

[M-H]-

563.17522

236.7

[M+NH4]+

582.21632

233.6

[M+K]+

603.14566

225.5

[M+H-H2O]+

547.17976

216.3

[M+HCOO]-

609.18070

232.1

[M+CH3COO]-

623.19635

251.5

[M+Na-2H]-

585.15717

227.6

[M]+

564.18195

228.7

[M]-

564.18305

228.7

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

Chembl82838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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