CID 5481867

Chembl328898

Structural Information

Molecular Formula
C30H34N2O6S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC5=C(C=C4)OCO5)S(=O)(=O)C6=CC=CC=C6
InChI
InChI=1S/C30H34N2O6S2/c1-31(40(35,36)25-7-3-2-4-8-25)20-24(23-11-12-27-28(19-23)38-22-37-27)13-16-32-17-14-30(15-18-32)21-39(33,34)29-10-6-5-9-26(29)30/h2-12,19,24H,13-18,20-22H2,1H3/t24-/m1/s1
InChIKey
FUYLGGXQMBKXAX-XMMPIXPASA-N
Compound name
N-[(2S)-2-(1,3-benzodioxol-5-yl)-4-(1,1-dioxospiro[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

582.18585 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.19313 230.9
[M+Na]+ 605.17507 235.9
[M-H]- 581.17857 243.1
[M+NH4]+ 600.21967 240.2
[M+K]+ 621.14901 235.0
[M+H-H2O]+ 565.18311 225.2
[M+HCOO]- 627.18405 235.4
[M+CH3COO]- 641.19970 237.3
[M+Na-2H]- 603.16052 234.0
[M]+ 582.18530 236.2
[M]- 582.18640 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.