PubChemLite - Schembl8042213 (C31H39N3O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(C)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H39N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)24-28(27-14-8-4-9-15-27)18-21-34-22-19-29(20-23-34)33(2)31(35)38-25-26-12-6-3-7-13-26/h3-17,28-29H,18-25H2,1-2H3

InChIKey

NWQXLBPAPDKSFG-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-methylcarbamate

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]+	550.27338	231.1
[M+Na]+	572.25532	228.8
[M-H]-	548.25882	241.5
[M+NH4]+	567.29992	233.2
[M+K]+	588.22926	225.5
[M+H-H2O]+	532.26336	218.1
[M+HCOO]-	594.26430	242.2
[M+CH3COO]-	608.27995	255.2
[M+Na-2H]-	570.24077	229.8
[M]+	549.26555	231.8
[M]-	549.26665	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.27338

231.1

[M+Na]+

572.25532

228.8

[M-H]-

548.25882

241.5

[M+NH4]+

567.29992

233.2

[M+K]+

588.22926

225.5

[M+H-H2O]+

532.26336

218.1

[M+HCOO]-

594.26430

242.2

[M+CH3COO]-

608.27995

255.2

[M+Na-2H]-

570.24077

229.8

[M]+

549.26555

231.8

[M]-

549.26665

231.8

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

Schembl8042213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe