PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-(2-chloro-allyl)-carbamic acid , benzyl ester (C34H42ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H42ClN3O4S/c1-28(35)25-38(33(39)42-26-29-13-7-4-8-14-29)31-19-22-37(23-20-31)24-21-34(2,30-15-9-5-10-16-30)27-36(3)43(40,41)32-17-11-6-12-18-32/h4-18,31H,1,19-27H2,2-3H3

InChIKey

GVUHVYXXCMYNKT-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-(2-chloroprop-2-enyl)carbamate

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]+	624.26578	245.9
[M+Na]+	646.24772	243.6
[M-H]-	622.25122	256.2
[M+NH4]+	641.29232	246.1
[M+K]+	662.22166	238.9
[M+H-H2O]+	606.25576	233.7
[M+HCOO]-	668.25670	250.5
[M+CH3COO]-	682.27235	266.2
[M+Na-2H]-	644.23317	244.8
[M]+	623.25795	249.3
[M]-	623.25905	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.26578

245.9

[M+Na]+

646.24772

243.6

[M-H]-

622.25122

256.2

[M+NH4]+

641.29232

246.1

[M+K]+

662.22166

238.9

[M+H-H2O]+

606.25576

233.7

[M+HCOO]-

668.25670

250.5

[M+CH3COO]-

682.27235

266.2

[M+Na-2H]-

644.23317

244.8

[M]+

623.25795

249.3

[M]-

623.25905

249.3

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

{1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-(2-chloro-allyl)-carbamic acid , benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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