PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-phenyl-butyl]-piperidin-4-yl}-propyl-carbamic acid, 4-methyl-benzyl ester (C34H45N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H45N3O4S/c1-4-22-37(34(38)41-27-29-17-15-28(2)16-18-29)32-20-24-36(25-21-32)23-19-31(30-11-7-5-8-12-30)26-35(3)42(39,40)33-13-9-6-10-14-33/h5-18,31-32H,4,19-27H2,1-3H3

InChIKey

MBAQWZPBZUGQNO-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate

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]+	592.32033	243.6
[M+Na]+	614.30227	240.7
[M-H]-	590.30577	253.7
[M+NH4]+	609.34687	244.2
[M+K]+	630.27621	237.0
[M+H-H2O]+	574.31031	230.2
[M+HCOO]-	636.31125	253.6
[M+CH3COO]-	650.32690	264.8
[M+Na-2H]-	612.28772	240.3
[M]+	591.31250	245.7
[M]-	591.31360	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.32033

243.6

[M+Na]+

614.30227

240.7

[M-H]-

590.30577

253.7

[M+NH4]+

609.34687

244.2

[M+K]+

630.27621

237.0

[M+H-H2O]+

574.31031

230.2

[M+HCOO]-

636.31125

253.6

[M+CH3COO]-

650.32690

264.8

[M+Na-2H]-

612.28772

240.3

[M]+

591.31250

245.7

[M]-

591.31360

245.7

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)-phenyl-butyl]-piperidin-4-yl}-propyl-carbamic acid, 4-methyl-benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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