PubChemLite - Chembl89279 (C27H30Cl2N2O3S3)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)26-7-4-16-35-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-36(32)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-,36?/m1/s1

InChIKey

QTIDZFUSYXAXHM-XAEBCRAKSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylthiophene-2-sulfonamide

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]+	597.08688	235.3
[M+Na]+	619.06882	242.1
[M-H]-	595.07232	245.5
[M+NH4]+	614.11342	246.5
[M+K]+	635.04276	235.3
[M+H-H2O]+	579.07686	231.6
[M+HCOO]-	641.07780	229.3
[M+CH3COO]-	655.09345	241.0
[M+Na-2H]-	617.05427	233.7
[M]+	596.07905	241.3
[M]-	596.08015	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.08688

235.3

[M+Na]+

619.06882

242.1

[M-H]-

595.07232

245.5

[M+NH4]+

614.11342

246.5

[M+K]+

635.04276

235.3

[M+H-H2O]+

579.07686

231.6

[M+HCOO]-

641.07780

229.3

[M+CH3COO]-

655.09345

241.0

[M+Na-2H]-

617.05427

233.7

[M]+

596.07905

241.3

[M]-

596.08015

241.4

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

Chembl89279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe