PubChemLite - Chembl84120 (C29H35ClN2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C2CCN(CC2)CC[C@H](CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C29H35ClN2O2S/c1-23-9-6-7-14-29(23)24-15-18-32(19-16-24)20-17-26(25-10-8-11-27(30)21-25)22-31(2)35(33,34)28-12-4-3-5-13-28/h3-14,21,24,26H,15-20,22H2,1-2H3/t26-/m1/s1

InChIKey

SDPKOURSOIKXBE-AREMUKBSSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)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]+	511.21808	222.8
[M+Na]+	533.20002	225.3
[M-H]-	509.20352	233.1
[M+NH4]+	528.24462	228.3
[M+K]+	549.17396	218.1
[M+H-H2O]+	493.20806	211.3
[M+HCOO]-	555.20900	229.2
[M+CH3COO]-	569.22465	244.2
[M+Na-2H]-	531.18547	220.4
[M]+	510.21025	224.5
[M]-	510.21135	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21808

222.8

[M+Na]+

533.20002

225.3

[M-H]-

509.20352

233.1

[M+NH4]+

528.24462

228.3

[M+K]+

549.17396

218.1

[M+H-H2O]+

493.20806

211.3

[M+HCOO]-

555.20900

229.2

[M+CH3COO]-

569.22465

244.2

[M+Na-2H]-

531.18547

220.4

[M]+

510.21025

224.5

[M]-

510.21135

224.5

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

Chembl84120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe