PubChemLite - [2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[benzyloxycarbonyl(ethyl)amino]-1-piperidyl]-2-phenyl-butyl] ethyl carbonate (C36H47N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H47N3O7S/c1-4-39(34(40)45-27-30-15-9-6-10-16-30)32-21-24-38(25-22-32)26-23-36(29-46-35(41)44-5-2,31-17-11-7-12-18-31)28-37(3)47(42,43)33-19-13-8-14-20-33/h6-20,32H,4-5,21-29H2,1-3H3

InChIKey

DNIHTIJUBYHQPK-UHFFFAOYSA-N

Compound name

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

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]+	666.32078	255.6
[M+Na]+	688.30272	250.4
[M-H]-	664.30622	265.0
[M+NH4]+	683.34732	252.5
[M+K]+	704.27666	249.5
[M+H-H2O]+	648.31076	242.0
[M+HCOO]-	710.31170	264.2
[M+CH3COO]-	724.32735	273.5
[M+Na-2H]-	686.28817	255.3
[M]+	665.31295	260.4
[M]-	665.31405	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.32078

255.6

[M+Na]+

688.30272

250.4

[M-H]-

664.30622

265.0

[M+NH4]+

683.34732

252.5

[M+K]+

704.27666

249.5

[M+H-H2O]+

648.31076

242.0

[M+HCOO]-

710.31170

264.2

[M+CH3COO]-

724.32735

273.5

[M+Na-2H]-

686.28817

255.3

[M]+

665.31295

260.4

[M]-

665.31405

260.4

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] ethyl carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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