CID 5481754

Chembl88159

Structural Information

Molecular Formula
C30H34Cl2N2O3S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)CC5=CC=CC=C5
InChI
InChI=1S/C30H34Cl2N2O3S2/c1-33(39(36,37)21-23-7-3-2-4-8-23)20-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-38(35)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-,38?/m1/s1
InChIKey
JOCSJNBEXFKNIX-PNRFPLAFSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-1-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.1388 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.14608 236.9
[M+Na]+ 627.12802 242.0
[M-H]- 603.13152 246.7
[M+NH4]+ 622.17262 245.3
[M+K]+ 643.10196 234.9
[M+H-H2O]+ 587.13606 229.4
[M+HCOO]- 649.13700 233.4
[M+CH3COO]- 663.15265 242.0
[M+Na-2H]- 625.11347 235.5
[M]+ 604.13825 242.7
[M]- 604.13935 242.7
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.