PubChemLite - Schembl8040542 (C31H38N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=CC(=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H38N2O4S/c1-3-37-31(34)28-14-10-13-27(23-28)29(24-32(2)38(35,36)30-15-8-5-9-16-30)19-22-33-20-17-26(18-21-33)25-11-6-4-7-12-25/h4-16,23,26,29H,3,17-22,24H2,1-2H3

InChIKey

BGZVEDYGKXBTPG-UHFFFAOYSA-N

Compound name

ethyl 3-[1-[benzenesulfonyl(methyl)amino]-4-(4-phenylpiperidin-1-yl)butan-2-yl]benzoate

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]+	535.26253	229.5
[M+Na]+	557.24447	228.8
[M-H]-	533.24797	239.0
[M+NH4]+	552.28907	232.2
[M+K]+	573.21841	224.0
[M+H-H2O]+	517.25251	216.9
[M+HCOO]-	579.25345	239.1
[M+CH3COO]-	593.26910	249.0
[M+Na-2H]-	555.22992	226.9
[M]+	534.25470	230.1
[M]-	534.25580	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.26253

229.5

[M+Na]+

557.24447

228.8

[M-H]-

533.24797

239.0

[M+NH4]+

552.28907

232.2

[M+K]+

573.21841

224.0

[M+H-H2O]+

517.25251

216.9

[M+HCOO]-

579.25345

239.1

[M+CH3COO]-

593.26910

249.0

[M+Na-2H]-

555.22992

226.9

[M]+

534.25470

230.1

[M]-

534.25580

230.1

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

Schembl8040542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe