PubChemLite - Schembl8031744 (C31H45N3O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(CC2CCCCC2)C(=O)OC)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H45N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-33-22-19-29(20-23-33)34(31(35)38-2)24-26-12-6-3-7-13-26/h4-5,8-11,14-17,26,28-29H,3,6-7,12-13,18-25H2,1-2H3

InChIKey

RNKVVXJENIMACX-UHFFFAOYSA-N

Compound name

methyl 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]+	556.32033	231.1
[M+Na]+	578.30227	225.8
[M-H]-	554.30577	240.1
[M+NH4]+	573.34687	232.8
[M+K]+	594.27621	223.2
[M+H-H2O]+	538.31031	218.4
[M+HCOO]-	600.31125	238.1
[M+CH3COO]-	614.32690	256.5
[M+Na-2H]-	576.28772	227.4
[M]+	555.31250	227.9
[M]-	555.31360	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.32033

231.1

[M+Na]+

578.30227

225.8

[M-H]-

554.30577

240.1

[M+NH4]+

573.34687

232.8

[M+K]+

594.27621

223.2

[M+H-H2O]+

538.31031

218.4

[M+HCOO]-

600.31125

238.1

[M+CH3COO]-

614.32690

256.5

[M+Na-2H]-

576.28772

227.4

[M]+

555.31250

227.9

[M]-

555.31360

227.9

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

Schembl8031744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe