PubChemLite - (1-{3-[(benzenesulfonyl-methyl-amino)-methyl]-4,4,4-trifluoro-3-phenyl-butyl}-piperidin-4-yl)-ethyl-carbamic acid, benzyl ester (C33H40F3N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H40F3N3O4S/c1-3-39(31(40)43-25-27-13-7-4-8-14-27)29-19-22-38(23-20-29)24-21-32(33(34,35)36,28-15-9-5-10-16-28)26-37(2)44(41,42)30-17-11-6-12-18-30/h4-18,29H,3,19-26H2,1-2H3

InChIKey

LGOKUJVCELXMLN-UHFFFAOYSA-N

Compound name

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

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]+	632.27645	245.9
[M+Na]+	654.25839	243.9
[M-H]-	630.26189	252.1
[M+NH4]+	649.30299	244.8
[M+K]+	670.23233	239.8
[M+H-H2O]+	614.26643	230.5
[M+HCOO]-	676.26737	251.2
[M+CH3COO]-	690.28302	267.4
[M+Na-2H]-	652.24384	246.1
[M]+	631.26862	243.8
[M]-	631.26972	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.27645

245.9

[M+Na]+

654.25839

243.9

[M-H]-

630.26189

252.1

[M+NH4]+

649.30299

244.8

[M+K]+

670.23233

239.8

[M+H-H2O]+

614.26643

230.5

[M+HCOO]-

676.26737

251.2

[M+CH3COO]-

690.28302

267.4

[M+Na-2H]-

652.24384

246.1

[M]+

631.26862

243.8

[M]-

631.26972

243.8

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

(1-{3-[(benzenesulfonyl-methyl-amino)-methyl]-4,4,4-trifluoro-3-phenyl-butyl}-piperidin-4-yl)-ethyl-carbamic acid, benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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