PubChemLite - 10-{4-[methyl(phenylsulfonyl)amino]-3-thiolan-2-ylbutyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one (C27H36N2O3S3)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4CCCS4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H36N2O3S3/c1-28(35(31,32)23-8-3-2-4-9-23)20-22(25-11-7-19-33-25)13-16-29-17-14-27(15-18-29)21-34(30)26-12-6-5-10-24(26)27/h2-6,8-10,12,22,25H,7,11,13-21H2,1H3

InChIKey

ZQTIDYUHURNIRC-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-(thiolan-2-yl)butyl]benzenesulfonamide

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]+	533.19608	224.1
[M+Na]+	555.17802	227.2
[M-H]-	531.18152	232.5
[M+NH4]+	550.22262	235.6
[M+K]+	571.15196	221.6
[M+H-H2O]+	515.18606	218.8
[M+HCOO]-	577.18700	224.2
[M+CH3COO]-	591.20265	229.2
[M+Na-2H]-	553.16347	222.8
[M]+	532.18825	223.6
[M]-	532.18935	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19608

224.1

[M+Na]+

555.17802

227.2

[M-H]-

531.18152

232.5

[M+NH4]+

550.22262

235.6

[M+K]+

571.15196

221.6

[M+H-H2O]+

515.18606

218.8

[M+HCOO]-

577.18700

224.2

[M+CH3COO]-

591.20265

229.2

[M+Na-2H]-

553.16347

222.8

[M]+

532.18825

223.6

[M]-

532.18935

223.6

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

10-{4-[methyl(phenylsulfonyl)amino]-3-thiolan-2-ylbutyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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