PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-(2-methyl-allyl)-carbamic acid , benzyl ester (C35H45N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H45N3O4S/c1-29(2)26-38(34(39)42-27-30-14-8-5-9-15-30)32-20-23-37(24-21-32)25-22-35(3,31-16-10-6-11-17-31)28-36(4)43(40,41)33-18-12-7-13-19-33/h5-19,32H,1,20-28H2,2-4H3

InChIKey

NMISYUDOKUMHSP-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-(2-methylprop-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]+	604.32033	244.5
[M+Na]+	626.30227	240.9
[M-H]-	602.30577	254.3
[M+NH4]+	621.34687	244.3
[M+K]+	642.27621	237.2
[M+H-H2O]+	586.31031	231.5
[M+HCOO]-	648.31125	252.9
[M+CH3COO]-	662.32690	266.0
[M+Na-2H]-	624.28772	243.1
[M]+	603.31250	245.3
[M]-	603.31360	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.32033

244.5

[M+Na]+

626.30227

240.9

[M-H]-

602.30577

254.3

[M+NH4]+

621.34687

244.3

[M+K]+

642.27621

237.2

[M+H-H2O]+

586.31031

231.5

[M+HCOO]-

648.31125

252.9

[M+CH3COO]-

662.32690

266.0

[M+Na-2H]-

624.28772

243.1

[M]+

603.31250

245.3

[M]-

603.31360

245.3

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-methyl-allyl)-carbamic acid , benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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