PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-(2,3-dihydroxy-propyl)-carbamic acid, benzyl ester (C34H45N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H45N3O6S/c1-34(29-14-8-4-9-15-29,27-35(2)44(41,42)32-16-10-5-11-17-32)20-23-36-21-18-30(19-22-36)37(24-31(39)25-38)33(40)43-26-28-12-6-3-7-13-28/h3-17,30-31,38-39H,18-27H2,1-2H3

InChIKey

GLDKKKWWRGAXDQ-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-(2,3-dihydroxypropyl)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]+	624.31018	242.7
[M+Na]+	646.29212	237.5
[M-H]-	622.29562	249.8
[M+NH4]+	641.33672	240.1
[M+K]+	662.26606	235.2
[M+H-H2O]+	606.30016	230.4
[M+HCOO]-	668.30110	248.8
[M+CH3COO]-	682.31675	264.0
[M+Na-2H]-	644.27757	242.5
[M]+	623.30235	243.1
[M]-	623.30345	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.31018

242.7

[M+Na]+

646.29212

237.5

[M-H]-

622.29562

249.8

[M+NH4]+

641.33672

240.1

[M+K]+

662.26606

235.2

[M+H-H2O]+

606.30016

230.4

[M+HCOO]-

668.30110

248.8

[M+CH3COO]-

682.31675

264.0

[M+Na-2H]-

644.27757

242.5

[M]+

623.30235

243.1

[M]-

623.30345

243.1

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}-(2,3-dihydroxy-propyl)-carbamic acid, benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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