CID 478508

Chembl329146

Structural Information

Molecular Formula
C27H30Cl2N2O3S3
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CSC=C5
InChI
InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)22-9-15-35-18-22)17-21(20-6-7-24(28)25(29)16-20)8-12-31-13-10-27(11-14-31)19-36(32)26-5-3-2-4-23(26)27/h2-7,9,15-16,18,21H,8,10-14,17,19H2,1H3/t21-,36?/m1/s1
InChIKey
DFFXDKRXIFQUQA-XAEBCRAKSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylthiophene-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.0796 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.08688 235.3
[M+Na]+ 619.06882 242.1
[M-H]- 595.07232 245.5
[M+NH4]+ 614.11342 246.5
[M+K]+ 635.04276 235.3
[M+H-H2O]+ 579.07686 231.6
[M+HCOO]- 641.07780 229.3
[M+CH3COO]- 655.09345 241.0
[M+Na-2H]- 617.05427 233.7
[M]+ 596.07905 241.3
[M]- 596.08015 241.4
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.