PubChemLite - Benzeneacetamide, n-ethyl-4-(methylsulfonyl)-n-[1-[3-phenyl-3-[4-(2-thienylsulfonyl)-1-piperazinyl]propyl]-4-piperidinyl]- (C33H44N4O5S3)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)S(=O)(=O)C4=CC=CS4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C33H44N4O5S3/c1-3-37(32(38)26-27-11-13-30(14-12-27)44(2,39)40)29-15-18-34(19-16-29)20-17-31(28-8-5-4-6-9-28)35-21-23-36(24-22-35)45(41,42)33-10-7-25-43-33/h4-14,25,29,31H,3,15-24,26H2,1-2H3

InChIKey

DXFVRRMNGGVWLO-UHFFFAOYSA-N

Compound name

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-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]+	673.25468	248.7
[M+Na]+	695.23662	247.1
[M-H]-	671.24012	256.4
[M+NH4]+	690.28122	245.8
[M+K]+	711.21056	240.8
[M+H-H2O]+	655.24466	239.7
[M+HCOO]-	717.24560	243.7
[M+CH3COO]-	731.26125	264.7
[M+Na-2H]-	693.22207	246.9
[M]+	672.24685	246.5
[M]-	672.24795	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.25468

248.7

[M+Na]+

695.23662

247.1

[M-H]-

671.24012

256.4

[M+NH4]+

690.28122

245.8

[M+K]+

711.21056

240.8

[M+H-H2O]+

655.24466

239.7

[M+HCOO]-

717.24560

243.7

[M+CH3COO]-

731.26125

264.7

[M+Na-2H]-

693.22207

246.9

[M]+

672.24685

246.5

[M]-

672.24795

246.5

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-thienylsulfonyl)-1-piperazinyl]propyl]-4-piperidinyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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