PubChemLite - Chembl87167 (C28H36Cl2N2O3S2)

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)C5CCCC5

InChI

InChI=1S/C28H36Cl2N2O3S2/c1-31(37(34,35)23-6-2-3-7-23)19-22(21-10-11-25(29)26(30)18-21)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h4-5,8-11,18,22-23H,2-3,6-7,12-17,19-20H2,1H3/t22-,36?/m1/s1

InChIKey

JAGRLYPMZPJKJU-FKZKSYQESA-N

Compound name

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

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]+	583.16168	236.4
[M+Na]+	605.14362	240.8
[M-H]-	581.14712	246.5
[M+NH4]+	600.18822	247.8
[M+K]+	621.11756	234.7
[M+H-H2O]+	565.15166	231.1
[M+HCOO]-	627.15260	231.8
[M+CH3COO]-	641.16825	241.7
[M+Na-2H]-	603.12907	231.3
[M]+	582.15385	240.2
[M]-	582.15495	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.16168

236.4

[M+Na]+

605.14362

240.8

[M-H]-

581.14712

246.5

[M+NH4]+

600.18822

247.8

[M+K]+

621.11756

234.7

[M+H-H2O]+

565.15166

231.1

[M+HCOO]-

627.15260

231.8

[M+CH3COO]-

641.16825

241.7

[M+Na-2H]-

603.12907

231.3

[M]+

582.15385

240.2

[M]-

582.15495

240.2

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

Chembl87167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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