PubChemLite - Chembl83963 (C28H32Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H32Cl2N2O2S/c1-31(35(33,34)28-8-3-2-4-9-28)21-25(24-6-5-7-27(30)20-24)16-19-32-17-14-23(15-18-32)22-10-12-26(29)13-11-22/h2-13,20,23,25H,14-19,21H2,1H3/t25-/m1/s1

InChIKey

SDFMZFWORWTSHN-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(4-chlorophenyl)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]+	531.16338	223.0
[M+Na]+	553.14532	226.4
[M-H]-	529.14882	232.9
[M+NH4]+	548.18992	228.5
[M+K]+	569.11926	218.7
[M+H-H2O]+	513.15336	212.2
[M+HCOO]-	575.15430	225.0
[M+CH3COO]-	589.16995	244.7
[M+Na-2H]-	551.13077	220.6
[M]+	530.15555	226.1
[M]-	530.15665	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.16338

223.0

[M+Na]+

553.14532

226.4

[M-H]-

529.14882

232.9

[M+NH4]+

548.18992

228.5

[M+K]+

569.11926

218.7

[M+H-H2O]+

513.15336

212.2

[M+HCOO]-

575.15430

225.0

[M+CH3COO]-

589.16995

244.7

[M+Na-2H]-

551.13077

220.6

[M]+

530.15555

226.1

[M]-

530.15665

226.1

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

Chembl83963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe