PubChemLite - Chembl2263647 (C32H36Cl2N2O3S2)

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=CC6=C(CCC6)C=C5

InChI

InChI=1S/C32H36Cl2N2O3S2/c1-35(41(38,39)27-11-9-23-5-4-6-24(23)19-27)21-26(25-10-12-29(33)30(34)20-25)13-16-36-17-14-32(15-18-36)22-40(37)31-8-3-2-7-28(31)32/h2-3,7-12,19-20,26H,4-6,13-18,21-22H2,1H3/t26-,40?/m1/s1

InChIKey

DBYZLUYCEAGBJM-AYZGCVNQSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2,3-dihydro-1H-indene-5-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]+	631.16168	246.7
[M+Na]+	653.14362	252.3
[M-H]-	629.14712	257.6
[M+NH4]+	648.18822	257.1
[M+K]+	669.11756	245.8
[M+H-H2O]+	613.15166	240.9
[M+HCOO]-	675.15260	242.1
[M+CH3COO]-	689.16825	251.6
[M+Na-2H]-	651.12907	243.1
[M]+	630.15385	252.7
[M]-	630.15495	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.16168

246.7

[M+Na]+

653.14362

252.3

[M-H]-

629.14712

257.6

[M+NH4]+

648.18822

257.1

[M+K]+

669.11756

245.8

[M+H-H2O]+

613.15166

240.9

[M+HCOO]-

675.15260

242.1

[M+CH3COO]-

689.16825

251.6

[M+Na-2H]-

651.12907

243.1

[M]+

630.15385

252.7

[M]-

630.15495

252.7

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

Chembl2263647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe