PubChemLite - (1-{3-[(benzenesulfonyl-methyl-amino)-methyl]-4-methyl-3-phenyl-pentyl}-piperidin-4-yl)-ethyl-carbamic acid, benzyl ester (C35H47N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H47N3O4S/c1-5-38(34(39)42-27-30-15-9-6-10-16-30)32-21-24-37(25-22-32)26-23-35(29(2)3,31-17-11-7-12-18-31)28-36(4)43(40,41)33-19-13-8-14-20-33/h6-20,29,32H,5,21-28H2,1-4H3

InChIKey

LOCREHNMLSFEHH-UHFFFAOYSA-N

Compound name

benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-3-phenylpentyl]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]+	606.33602	245.0
[M+Na]+	628.31796	241.1
[M-H]-	604.32146	254.7
[M+NH4]+	623.36256	244.8
[M+K]+	644.29190	238.1
[M+H-H2O]+	588.32600	231.9
[M+HCOO]-	650.32694	253.3
[M+CH3COO]-	664.34259	266.6
[M+Na-2H]-	626.30341	243.6
[M]+	605.32819	246.5
[M]-	605.32929	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.33602

245.0

[M+Na]+

628.31796

241.1

[M-H]-

604.32146

254.7

[M+NH4]+

623.36256

244.8

[M+K]+

644.29190

238.1

[M+H-H2O]+

588.32600

231.9

[M+HCOO]-

650.32694

253.3

[M+CH3COO]-

664.34259

266.6

[M+Na-2H]-

626.30341

243.6

[M]+

605.32819

246.5

[M]-

605.32929

246.5

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-methyl-3-phenyl-pentyl}-piperidin-4-yl)-ethyl-carbamic acid, benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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