PubChemLite - Schembl8045111 (C34H37ClN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H37ClN2O2S/c1-36(40(38,39)33-18-9-4-10-19-33)27-29(28-12-11-17-32(35)26-28)20-23-37-24-21-34(22-25-37,30-13-5-2-6-14-30)31-15-7-3-8-16-31/h2-19,26,29H,20-25,27H2,1H3/t29-/m1/s1

InChIKey

UWNRBPHRTONADZ-GDLZYMKVSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(4,4-diphenylpiperidin-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]+	573.23372	238.0
[M+Na]+	595.21566	239.6
[M-H]-	571.21916	250.1
[M+NH4]+	590.26026	241.8
[M+K]+	611.18960	232.0
[M+H-H2O]+	555.22370	224.4
[M+HCOO]-	617.22464	243.9
[M+CH3COO]-	631.24029	242.2
[M+Na-2H]-	593.20111	237.5
[M]+	572.22589	238.3
[M]-	572.22699	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.23372

238.0

[M+Na]+

595.21566

239.6

[M-H]-

571.21916

250.1

[M+NH4]+

590.26026

241.8

[M+K]+

611.18960

232.0

[M+H-H2O]+

555.22370

224.4

[M+HCOO]-

617.22464

243.9

[M+CH3COO]-

631.24029

242.2

[M+Na-2H]-

593.20111

237.5

[M]+

572.22589

238.3

[M]-

572.22699

238.3

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

Schembl8045111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe