PubChemLite - Chembl79504 (C29H32Cl2N2O3S2)

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=CC=C5

InChI

InChI=1S/C29H32Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-,37?/m1/s1

InChIKey

AKMPPEHIIYDFBC-FIPDIQNESA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-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]+	591.13045	233.2
[M+Na]+	613.11239	238.8
[M-H]-	589.11589	243.2
[M+NH4]+	608.15699	242.2
[M+K]+	629.08633	231.8
[M+H-H2O]+	573.12043	225.9
[M+HCOO]-	635.12137	230.0
[M+CH3COO]-	649.13702	238.7
[M+Na-2H]-	611.09784	232.2
[M]+	590.12262	238.7
[M]-	590.12372	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13045

233.2

[M+Na]+

613.11239

238.8

[M-H]-

589.11589

243.2

[M+NH4]+

608.15699

242.2

[M+K]+

629.08633

231.8

[M+H-H2O]+

573.12043

225.9

[M+HCOO]-

635.12137

230.0

[M+CH3COO]-

649.13702

238.7

[M+Na-2H]-

611.09784

232.2

[M]+

590.12262

238.7

[M]-

590.12372

238.7

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

Chembl79504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe