PubChemLite - Chembl330570 (C35H36Cl2N2O3S2)

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=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H36Cl2N2O3S2/c1-38(44(41,42)30-14-11-27(12-15-30)26-7-3-2-4-8-26)24-29(28-13-16-32(36)33(37)23-28)17-20-39-21-18-35(19-22-39)25-43(40)34-10-6-5-9-31(34)35/h2-16,23,29H,17-22,24-25H2,1H3/t29-,43?/m1/s1

InChIKey

AAVVKVVWHPCJSK-CSOJFCJSSA-N

Compound name

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

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]+	667.16168	251.1
[M+Na]+	689.14362	256.1
[M-H]-	665.14712	263.4
[M+NH4]+	684.18822	256.6
[M+K]+	705.11756	248.7
[M+H-H2O]+	649.15166	241.9
[M+HCOO]-	711.15260	247.4
[M+CH3COO]-	725.16825	255.1
[M+Na-2H]-	687.12907	249.2
[M]+	666.15385	256.5
[M]-	666.15495	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.16168

251.1

[M+Na]+

689.14362

256.1

[M-H]-

665.14712

263.4

[M+NH4]+

684.18822

256.6

[M+K]+

705.11756

248.7

[M+H-H2O]+

649.15166

241.9

[M+HCOO]-

711.15260

247.4

[M+CH3COO]-

725.16825

255.1

[M+Na-2H]-

687.12907

249.2

[M]+

666.15385

256.5

[M]-

666.15495

256.5

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

Chembl330570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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