PubChemLite - Chembl79697 (C27H32ClN3O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCN(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1

InChIKey

XUUJYYZQRHZSHJ-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-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]+	498.19765	217.1
[M+Na]+	520.17959	219.7
[M-H]-	496.18309	226.1
[M+NH4]+	515.22419	221.5
[M+K]+	536.15353	212.5
[M+H-H2O]+	480.18763	204.9
[M+HCOO]-	542.18857	222.9
[M+CH3COO]-	556.20422	239.8
[M+Na-2H]-	518.16504	216.6
[M]+	497.18982	218.0
[M]-	497.19092	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19765

217.1

[M+Na]+

520.17959

219.7

[M-H]-

496.18309

226.1

[M+NH4]+

515.22419

221.5

[M+K]+

536.15353

212.5

[M+H-H2O]+

480.18763

204.9

[M+HCOO]-

542.18857

222.9

[M+CH3COO]-

556.20422

239.8

[M+Na-2H]-

518.16504

216.6

[M]+

497.18982

218.0

[M]-

497.19092

218.1

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

Chembl79697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe