PubChemLite - Schembl8608012 (C28H32N2O4S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H32N2O4S2/c1-29(36(33,34)25-12-6-3-7-13-25)20-24(23-10-4-2-5-11-23)21-30-18-16-28(17-19-30)22-35(31,32)27-15-9-8-14-26(27)28/h2-15,24H,16-22H2,1H3

InChIKey

RHRAOQAJKDXVKT-UHFFFAOYSA-N

Compound name

N-[3-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-phenylpropyl]-N-methylbenzenesulfonamide

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]+	525.18764	223.0
[M+Na]+	547.16958	227.5
[M-H]-	523.17308	232.7
[M+NH4]+	542.21418	234.1
[M+K]+	563.14352	222.3
[M+H-H2O]+	507.17762	214.2
[M+HCOO]-	569.17856	229.3
[M+CH3COO]-	583.19421	229.2
[M+Na-2H]-	545.15503	226.1
[M]+	524.17981	224.6
[M]-	524.18091	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18764

223.0

[M+Na]+

547.16958

227.5

[M-H]-

523.17308

232.7

[M+NH4]+

542.21418

234.1

[M+K]+

563.14352

222.3

[M+H-H2O]+

507.17762

214.2

[M+HCOO]-

569.17856

229.3

[M+CH3COO]-

583.19421

229.2

[M+Na-2H]-

545.15503

226.1

[M]+

524.17981

224.6

[M]-

524.18091

224.6

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

Schembl8608012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe