PubChemLite - Benzeneacetamide, n-ethyl-4-(methylsulfonyl)-n-[1-[3-phenyl-3-[4-[(2,2,2-trifluoroethyl)sulfonyl]-1-piperazinyl]propyl]-4-piperidinyl]- (C31H43F3N4O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)S(=O)(=O)CC(F)(F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C31H43F3N4O5S2/c1-3-38(30(39)23-25-9-11-28(12-10-25)44(2,40)41)27-13-16-35(17-14-27)18-15-29(26-7-5-4-6-8-26)36-19-21-37(22-20-36)45(42,43)24-31(32,33)34/h4-12,27,29H,3,13-24H2,1-2H3

InChIKey

MELLPTHIQUBYAE-UHFFFAOYSA-N

Compound name

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-phenyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]propyl]piperidin-4-yl]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]+	673.26998	247.3
[M+Na]+	695.25192	245.0
[M-H]-	671.25542	248.6
[M+NH4]+	690.29652	242.1
[M+K]+	711.22586	239.2
[M+H-H2O]+	655.25996	233.6
[M+HCOO]-	717.26090	240.3
[M+CH3COO]-	731.27655	267.7
[M+Na-2H]-	693.23737	245.3
[M]+	672.26215	242.5
[M]-	672.26325	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.26998

247.3

[M+Na]+

695.25192

245.0

[M-H]-

671.25542

248.6

[M+NH4]+

690.29652

242.1

[M+K]+

711.22586

239.2

[M+H-H2O]+

655.25996

233.6

[M+HCOO]-

717.26090

240.3

[M+CH3COO]-

731.27655

267.7

[M+Na-2H]-

693.23737

245.3

[M]+

672.26215

242.5

[M]-

672.26325

242.5

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

Benzeneacetamide, n-ethyl-4-(methylsulfonyl)-n-[1-[3-phenyl-3-[4-[(2,2,2-trifluoroethyl)sulfonyl]-1-piperazinyl]propyl]-4-piperidinyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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