PubChemLite - Chembl79369 (C28H34ClN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2CCN(CC2)CC[C@H](CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C28H34ClN3O2S/c1-23-9-6-7-14-28(23)32-19-17-31(18-20-32)16-15-25(24-10-8-11-26(29)21-24)22-30(2)35(33,34)27-12-4-3-5-13-27/h3-14,21,25H,15-20,22H2,1-2H3/t25-/m1/s1

InChIKey

ASNNTFFABYDNRF-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-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]+	512.21330	221.8
[M+Na]+	534.19524	224.7
[M-H]-	510.19874	231.0
[M+NH4]+	529.23984	225.9
[M+K]+	550.16918	217.4
[M+H-H2O]+	494.20328	209.6
[M+HCOO]-	556.20422	227.2
[M+CH3COO]-	570.21987	243.8
[M+Na-2H]-	532.18069	220.1
[M]+	511.20547	223.5
[M]-	511.20657	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21330

221.8

[M+Na]+

534.19524

224.7

[M-H]-

510.19874

231.0

[M+NH4]+

529.23984

225.9

[M+K]+

550.16918

217.4

[M+H-H2O]+

494.20328

209.6

[M+HCOO]-

556.20422

227.2

[M+CH3COO]-

570.21987

243.8

[M+Na-2H]-

532.18069

220.1

[M]+

511.20547

223.5

[M]-

511.20657

223.5

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

Chembl79369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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