PubChemLite - [2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[benzyloxycarbonyl(ethyl)amino]-1-piperidyl]-2-phenyl-butyl] n,n-dimethylcarbamate (C36H48N4O6S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(COC(=O)N(C)C)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C36H48N4O6S/c1-5-40(35(42)45-27-30-15-9-6-10-16-30)32-21-24-39(25-22-32)26-23-36(29-46-34(41)37(2)3,31-17-11-7-12-18-31)28-38(4)47(43,44)33-19-13-8-14-20-33/h6-20,32H,5,21-29H2,1-4H3

InChIKey

FGSMGYHUKCESRT-UHFFFAOYSA-N

Compound name

[2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[ethyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]-2-phenylbutyl] N,N-dimethylcarbamate

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]+	665.33675	254.5
[M+Na]+	687.31869	248.9
[M-H]-	663.32219	265.2
[M+NH4]+	682.36329	251.9
[M+K]+	703.29263	248.7
[M+H-H2O]+	647.32673	240.9
[M+HCOO]-	709.32767	264.4
[M+CH3COO]-	723.34332	279.4
[M+Na-2H]-	685.30414	254.5
[M]+	664.32892	258.7
[M]-	664.33002	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.33675

254.5

[M+Na]+

687.31869

248.9

[M-H]-

663.32219

265.2

[M+NH4]+

682.36329

251.9

[M+K]+

703.29263

248.7

[M+H-H2O]+

647.32673

240.9

[M+HCOO]-

709.32767

264.4

[M+CH3COO]-

723.34332

279.4

[M+Na-2H]-

685.30414

254.5

[M]+

664.32892

258.7

[M]-

664.33002

258.7

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

[2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[benzyloxycarbonyl(ethyl)amino]-1-piperidyl]-2-phenyl-butyl] n,n-dimethylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe