PubChemLite - Chembl312701 (C28H33ClN2O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H33ClN2O2S/c1-30(34(32,33)28-13-6-3-7-14-28)22-26(25-11-8-12-27(29)21-25)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23/h2-14,21,24,26H,15-20,22H2,1H3/t26-/m1/s1

InChIKey

BALBRXHVFNIXBS-AREMUKBSSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-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]+	497.20241	218.3
[M+Na]+	519.18435	220.5
[M-H]-	495.18785	228.5
[M+NH4]+	514.22895	224.2
[M+K]+	535.15829	213.4
[M+H-H2O]+	479.19239	206.8
[M+HCOO]-	541.19333	225.1
[M+CH3COO]-	555.20898	240.1
[M+Na-2H]-	517.16980	217.1
[M]+	496.19458	219.3
[M]-	496.19568	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20241

218.3

[M+Na]+

519.18435

220.5

[M-H]-

495.18785

228.5

[M+NH4]+

514.22895

224.2

[M+K]+

535.15829

213.4

[M+H-H2O]+

479.19239

206.8

[M+HCOO]-

541.19333

225.1

[M+CH3COO]-

555.20898

240.1

[M+Na-2H]-

517.16980

217.1

[M]+

496.19458

219.3

[M]-

496.19568

219.3

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

Chembl312701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe