PubChemLite - Chembl79958 (C29H35ClN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)CC2=CC=CC=C2)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H35ClN2O2S/c1-31(35(33,34)29-13-6-3-7-14-29)23-27(26-11-8-12-28(30)22-26)17-20-32-18-15-25(16-19-32)21-24-9-4-2-5-10-24/h2-14,22,25,27H,15-21,23H2,1H3/t27-/m1/s1

InChIKey

HRLAPQOFHQTVEC-HHHXNRCGSA-N

Compound name

N-[(2S)-4-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)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]+	511.21808	222.4
[M+Na]+	533.20002	224.1
[M-H]-	509.20352	232.3
[M+NH4]+	528.24462	227.7
[M+K]+	549.17396	216.8
[M+H-H2O]+	493.20806	210.7
[M+HCOO]-	555.20900	228.8
[M+CH3COO]-	569.22465	242.9
[M+Na-2H]-	531.18547	220.7
[M]+	510.21025	223.6
[M]-	510.21135	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21808

222.4

[M+Na]+

533.20002

224.1

[M-H]-

509.20352

232.3

[M+NH4]+

528.24462

227.7

[M+K]+

549.17396

216.8

[M+H-H2O]+

493.20806

210.7

[M+HCOO]-

555.20900

228.8

[M+CH3COO]-

569.22465

242.9

[M+Na-2H]-

531.18547

220.7

[M]+

510.21025

223.6

[M]-

510.21135

223.6

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

Chembl79958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe