PubChemLite - Chembl90291 (C27H32N2O3S3)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC=CS4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H32N2O3S3/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/h2-12,19,22H,13-18,20-21H2,1H3

InChIKey

HILJSHUFSLLGRZ-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(1-oxospiro[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]+	529.16481	224.4
[M+Na]+	551.14675	229.5
[M-H]-	527.15025	233.9
[M+NH4]+	546.19135	236.2
[M+K]+	567.12069	223.4
[M+H-H2O]+	511.15479	218.9
[M+HCOO]-	573.15573	227.2
[M+CH3COO]-	587.17138	230.5
[M+Na-2H]-	549.13220	224.4
[M]+	528.15698	226.3
[M]-	528.15808	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16481

224.4

[M+Na]+

551.14675

229.5

[M-H]-

527.15025

233.9

[M+NH4]+

546.19135

236.2

[M+K]+

567.12069

223.4

[M+H-H2O]+

511.15479

218.9

[M+HCOO]-

573.15573

227.2

[M+CH3COO]-

587.17138

230.5

[M+Na-2H]-

549.13220

224.4

[M]+

528.15698

226.3

[M]-

528.15808

226.3

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

Chembl90291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe