PubChemLite - Carbamic acid, hexyl[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, methyl ester (C30H45N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C30H45N3O4S/c1-4-5-6-13-21-33(30(34)37-3)28-19-23-32(24-20-28)22-18-27(26-14-9-7-10-15-26)25-31(2)38(35,36)29-16-11-8-12-17-29/h7-12,14-17,27-28H,4-6,13,18-25H2,1-3H3

InChIKey

RCPDEZFBKMZZMJ-UHFFFAOYSA-N

Compound name

methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-hexylcarbamate

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]+	544.32033	233.4
[M+Na]+	566.30227	230.4
[M-H]-	542.30577	240.6
[M+NH4]+	561.34687	236.5
[M+K]+	582.27621	227.4
[M+H-H2O]+	526.31031	221.2
[M+HCOO]-	588.31125	243.7
[M+CH3COO]-	602.32690	256.3
[M+Na-2H]-	564.28772	229.9
[M]+	543.31250	236.7
[M]-	543.31360	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.32033

233.4

[M+Na]+

566.30227

230.4

[M-H]-

542.30577

240.6

[M+NH4]+

561.34687

236.5

[M+K]+

582.27621

227.4

[M+H-H2O]+

526.31031

221.2

[M+HCOO]-

588.31125

243.7

[M+CH3COO]-

602.32690

256.3

[M+Na-2H]-

564.28772

229.9

[M]+

543.31250

236.7

[M]-

543.31360

236.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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