PubChemLite - Benzeneacetamide, n-[1-[3-[1-(4-chlorobenzoyl)-4-piperidinyl]-3-phenylpropyl]-4-piperidinyl]-n-ethyl-4-(methylsulfonyl)- (C37H46ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2CCN(CC2)C(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C37H46ClN3O4S/c1-3-41(36(42)27-28-9-15-34(16-10-28)46(2,44)45)33-19-22-39(23-20-33)24-21-35(29-7-5-4-6-8-29)30-17-25-40(26-18-30)37(43)31-11-13-32(38)14-12-31/h4-16,30,33,35H,3,17-27H2,1-2H3

InChIKey

BVFIEJGVDBZTBP-UHFFFAOYSA-N

Compound name

N-[1-[3-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

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]+	664.29701	253.5
[M+Na]+	686.27895	250.5
[M-H]-	662.28245	263.4
[M+NH4]+	681.32355	250.1
[M+K]+	702.25289	244.6
[M+H-H2O]+	646.28699	240.0
[M+HCOO]-	708.28793	251.8
[M+CH3COO]-	722.30358	270.7
[M+Na-2H]-	684.26440	246.6
[M]+	663.28918	252.1
[M]-	663.29028	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.29701

253.5

[M+Na]+

686.27895

250.5

[M-H]-

662.28245

263.4

[M+NH4]+

681.32355

250.1

[M+K]+

702.25289

244.6

[M+H-H2O]+

646.28699

240.0

[M+HCOO]-

708.28793

251.8

[M+CH3COO]-

722.30358

270.7

[M+Na-2H]-

684.26440

246.6

[M]+

663.28918

252.1

[M]-

663.29028

252.1

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

Benzeneacetamide, n-[1-[3-[1-(4-chlorobenzoyl)-4-piperidinyl]-3-phenylpropyl]-4-piperidinyl]-n-ethyl-4-(methylsulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe