PubChemLite - Schembl8328130 (C27H32N2O2S3)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC=CS4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H32N2O2S3/c1-28(34(30,31)23-8-3-2-4-9-23)20-22(25-12-7-19-32-25)13-16-29-17-14-27(15-18-29)21-33-26-11-6-5-10-24(26)27/h2-12,19,22H,13-18,20-21H2,1H3

InChIKey

VHUWGAUAIAGORE-UHFFFAOYSA-N

Compound name

N-methyl-N-(4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl-2-thiophen-2-ylbutyl)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]+	513.16988	220.1
[M+Na]+	535.15182	224.9
[M-H]-	511.15532	229.4
[M+NH4]+	530.19642	232.6
[M+K]+	551.12576	218.8
[M+H-H2O]+	495.15986	214.4
[M+HCOO]-	557.16080	222.8
[M+CH3COO]-	571.17645	226.3
[M+Na-2H]-	533.13727	220.1
[M]+	512.16205	221.1
[M]-	512.16315	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16988

220.1

[M+Na]+

535.15182

224.9

[M-H]-

511.15532

229.4

[M+NH4]+

530.19642

232.6

[M+K]+

551.12576

218.8

[M+H-H2O]+

495.15986

214.4

[M+HCOO]-

557.16080

222.8

[M+CH3COO]-

571.17645

226.3

[M+Na-2H]-

533.13727

220.1

[M]+

512.16205

221.1

[M]-

512.16315

221.1

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

Schembl8328130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe