PubChemLite - Chembl90272 (C25H33Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33Cl2N3O3S2/c1-28(2)35(32,33)29(3)17-20(19-8-9-22(26)23(27)16-19)10-13-30-14-11-25(12-15-30)18-34(31)24-7-5-4-6-21(24)25/h4-9,16,20H,10-15,17-18H2,1-3H3/t20-,34?/m1/s1

InChIKey

AXMFPMPIDBXVKP-DKVUXROGSA-N

Compound name

(2S)-2-(3,4-dichlorophenyl)-N-(dimethylsulfamoyl)-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-amine

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]+	558.14131	223.4
[M+Na]+	580.12325	228.2
[M-H]-	556.12675	231.9
[M+NH4]+	575.16785	234.4
[M+K]+	596.09719	223.0
[M+H-H2O]+	540.13129	217.7
[M+HCOO]-	602.13223	221.2
[M+CH3COO]-	616.14788	251.6
[M+Na-2H]-	578.10870	222.7
[M]+	557.13348	230.5
[M]-	557.13458	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.14131

223.4

[M+Na]+

580.12325

228.2

[M-H]-

556.12675

231.9

[M+NH4]+

575.16785

234.4

[M+K]+

596.09719

223.0

[M+H-H2O]+

540.13129

217.7

[M+HCOO]-

602.13223

221.2

[M+CH3COO]-

616.14788

251.6

[M+Na-2H]-

578.10870

222.7

[M]+

557.13348

230.5

[M]-

557.13458

230.5

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

Chembl90272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe