CID 5481866

Chembl328339

Structural Information

Molecular Formula
C30H34N2O5S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC5=C(C=C4)OCO5)S(=O)(=O)C6=CC=CC=C6
InChI
InChI=1S/C30H34N2O5S2/c1-31(39(34,35)25-7-3-2-4-8-25)20-24(23-11-12-27-28(19-23)37-22-36-27)13-16-32-17-14-30(15-18-32)21-38(33)29-10-6-5-9-26(29)30/h2-12,19,24H,13-18,20-22H2,1H3/t24-,38?/m1/s1
InChIKey
BSJHGNMECRNXFH-WXKMRPJQSA-N
Compound name
N-[(2S)-2-(1,3-benzodioxol-5-yl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.1909 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.19818 228.7
[M+Na]+ 589.18012 233.0
[M-H]- 565.18362 241.1
[M+NH4]+ 584.22472 237.0
[M+K]+ 605.15406 231.4
[M+H-H2O]+ 549.18816 222.9
[M+HCOO]- 611.18910 233.0
[M+CH3COO]- 625.20475 235.0
[M+Na-2H]- 587.16557 229.4
[M]+ 566.19035 232.8
[M]- 566.19145 232.8
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.