PubChemLite - Carbamic acid, (cyclohexylmethyl)[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, propyl ester (C33H49N3O4S)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)N(CC1CCCCC1)C2CCN(CC2)CCC(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C33H49N3O4S/c1-3-25-40-33(37)36(26-28-13-7-4-8-14-28)31-20-23-35(24-21-31)22-19-30(29-15-9-5-10-16-29)27-34(2)41(38,39)32-17-11-6-12-18-32/h5-6,9-12,15-18,28,30-31H,3-4,7-8,13-14,19-27H2,1-2H3

InChIKey

RDGFEFQGOMPJRP-UHFFFAOYSA-N

Compound name

propyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclohexylmethyl)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]+	584.35164	238.9
[M+Na]+	606.33358	232.7
[M-H]-	582.33708	247.4
[M+NH4]+	601.37818	239.4
[M+K]+	622.30752	229.7
[M+H-H2O]+	566.34162	225.9
[M+HCOO]-	628.34256	245.2
[M+CH3COO]-	642.35821	262.0
[M+Na-2H]-	604.31903	234.3
[M]+	583.34381	236.3
[M]-	583.34491	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.35164

238.9

[M+Na]+

606.33358

232.7

[M-H]-

582.33708

247.4

[M+NH4]+

601.37818

239.4

[M+K]+

622.30752

229.7

[M+H-H2O]+

566.34162

225.9

[M+HCOO]-

628.34256

245.2

[M+CH3COO]-

642.35821

262.0

[M+Na-2H]-

604.31903

234.3

[M]+

583.34381

236.3

[M]-

583.34491

236.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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