PubChemLite - Chembl88928 (C29H40N2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4CCCCC4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H40N2O3S2/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/h3,6-9,12-15,24-25H,2,4-5,10-11,16-23H2,1H3

InChIKey

QSVIUQSRMGIJPZ-UHFFFAOYSA-N

Compound name

N-[2-cyclohexyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide

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]+	529.25533	223.3
[M+Na]+	551.23727	223.5
[M-H]-	527.24077	231.2
[M+NH4]+	546.28187	232.2
[M+K]+	567.21121	218.2
[M+H-H2O]+	511.24531	214.5
[M+HCOO]-	573.24625	224.9
[M+CH3COO]-	587.26190	227.5
[M+Na-2H]-	549.22272	221.7
[M]+	528.24750	220.1
[M]-	528.24860	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25533

223.3

[M+Na]+

551.23727

223.5

[M-H]-

527.24077

231.2

[M+NH4]+

546.28187

232.2

[M+K]+

567.21121

218.2

[M+H-H2O]+

511.24531

214.5

[M+HCOO]-

573.24625

224.9

[M+CH3COO]-

587.26190

227.5

[M+Na-2H]-

549.22272

221.7

[M]+

528.24750

220.1

[M]-

528.24860

220.1

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

Chembl88928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe