PubChemLite - Chembl88455 (C29H34N2O2S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H34N2O2S2/c1-30(35(32,33)26-12-6-3-7-13-26)22-25(24-10-4-2-5-11-24)16-19-31-20-17-29(18-21-31)23-34-28-15-9-8-14-27(28)29/h2-15,25H,16-23H2,1H3

InChIKey

APZFEOVXGQEKMJ-UHFFFAOYSA-N

Compound name

N-methyl-N-(2-phenyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl)benzenesulfonamide

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]+	507.21346	219.5
[M+Na]+	529.19540	222.3
[M-H]-	505.19890	228.8
[M+NH4]+	524.24000	229.6
[M+K]+	545.16934	216.0
[M+H-H2O]+	489.20344	210.2
[M+HCOO]-	551.20438	225.1
[M+CH3COO]-	565.22003	225.2
[M+Na-2H]-	527.18085	220.3
[M]+	506.20563	219.1
[M]-	506.20673	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21346

219.5

[M+Na]+

529.19540

222.3

[M-H]-

505.19890

228.8

[M+NH4]+

524.24000

229.6

[M+K]+

545.16934

216.0

[M+H-H2O]+

489.20344

210.2

[M+HCOO]-

551.20438

225.1

[M+CH3COO]-

565.22003

225.2

[M+Na-2H]-

527.18085

220.3

[M]+

506.20563

219.1

[M]-

506.20673

219.1

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

Chembl88455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe