PubChemLite - Chembl408438 (C29H34N2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H34N2O3S2/c1-30(36(33,34)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)23-35(32)28-15-9-8-14-27(28)29/h2-15,25H,16-23H2,1H3

InChIKey

VAJOGYQUKHOXAR-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-phenylbutyl]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]+	523.20838	223.4
[M+Na]+	545.19032	226.7
[M-H]-	521.19382	232.9
[M+NH4]+	540.23492	232.8
[M+K]+	561.16426	220.7
[M+H-H2O]+	505.19836	214.3
[M+HCOO]-	567.19930	229.1
[M+CH3COO]-	581.21495	229.1
[M+Na-2H]-	543.17577	224.0
[M]+	522.20055	224.0
[M]-	522.20165	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20838

223.4

[M+Na]+

545.19032

226.7

[M-H]-

521.19382

232.9

[M+NH4]+

540.23492

232.8

[M+K]+

561.16426

220.7

[M+H-H2O]+

505.19836

214.3

[M+HCOO]-

567.19930

229.1

[M+CH3COO]-

581.21495

229.1

[M+Na-2H]-

543.17577

224.0

[M]+

522.20055

224.0

[M]-

522.20165

224.0

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

Chembl408438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe