CID 478296

Chembl408438

Structural Information

Molecular Formula
C29H34N2O3S2
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

compound 2d structure
1
Annotation Hits

3
References

2
Patents

522.2011 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.