PubChemLite - Chembl313216 (C33H42ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H42ClN3O4S/c1-3-20-37(33(38)41-26-27-11-6-4-7-12-27)31-18-22-36(23-19-31)21-17-29(28-13-10-14-30(34)24-28)25-35(2)42(39,40)32-15-8-5-9-16-32/h4-16,24,29,31H,3,17-23,25-26H2,1-2H3/t29-/m1/s1

InChIKey

VHTGHUBHIIFLLJ-GDLZYMKVSA-N

Compound name

benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate

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]+	612.26578	244.6
[M+Na]+	634.24772	243.0
[M-H]-	610.25122	255.1
[M+NH4]+	629.29232	245.6
[M+K]+	650.22166	238.3
[M+H-H2O]+	594.25576	232.0
[M+HCOO]-	656.25670	250.8
[M+CH3COO]-	670.27235	265.0
[M+Na-2H]-	632.23317	241.6
[M]+	611.25795	249.2
[M]-	611.25905	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.26578

244.6

[M+Na]+

634.24772

243.0

[M-H]-

610.25122

255.1

[M+NH4]+

629.29232

245.6

[M+K]+

650.22166

238.3

[M+H-H2O]+

594.25576

232.0

[M+HCOO]-

656.25670

250.8

[M+CH3COO]-

670.27235

265.0

[M+Na-2H]-

632.23317

241.6

[M]+

611.25795

249.2

[M]-

611.25905

249.2

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

Chembl313216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe