PubChemLite - Carbamic acid, ethyl[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, cyclohexylmethyl ester (C32H47N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4CCCCC4

InChI

InChI=1S/C32H47N3O4S/c1-3-35(32(36)39-26-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)25-33(2)40(37,38)31-17-11-6-12-18-31/h5-6,9-12,15-18,27,29-30H,3-4,7-8,13-14,19-26H2,1-2H3

InChIKey

MESFEGXIYUDYKI-UHFFFAOYSA-N

Compound name

cyclohexylmethyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]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]+	570.33602	235.0
[M+Na]+	592.31796	229.3
[M-H]-	568.32146	243.8
[M+NH4]+	587.36256	236.1
[M+K]+	608.29190	226.5
[M+H-H2O]+	552.32600	222.2
[M+HCOO]-	614.32694	241.7
[M+CH3COO]-	628.34259	259.2
[M+Na-2H]-	590.30341	230.9
[M]+	569.32819	232.1
[M]-	569.32929	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.33602

235.0

[M+Na]+

592.31796

229.3

[M-H]-

568.32146

243.8

[M+NH4]+

587.36256

236.1

[M+K]+

608.29190

226.5

[M+H-H2O]+

552.32600

222.2

[M+HCOO]-

614.32694

241.7

[M+CH3COO]-

628.34259

259.2

[M+Na-2H]-

590.30341

230.9

[M]+

569.32819

232.1

[M]-

569.32929

232.1

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

Carbamic acid, ethyl[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, cyclohexylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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