CID 5481736

Chembl314342

Structural Information

Molecular Formula
C31H34Cl2N2O2S
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)CC5=CC=CC=C5
InChI
InChI=1S/C31H34Cl2N2O2S/c1-34(30(36)19-23-7-3-2-4-8-23)21-25(24-11-12-27(32)28(33)20-24)13-16-35-17-14-31(15-18-35)22-38(37)29-10-6-5-9-26(29)31/h2-12,20,25H,13-19,21-22H2,1H3/t25-,38?/m1/s1
InChIKey
NJTRIIAWECXRRV-PNRFPLAFSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

568.1718 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17908 234.7
[M+Na]+ 591.16102 239.0
[M-H]- 567.16452 244.6
[M+NH4]+ 586.20562 244.0
[M+K]+ 607.13496 231.3
[M+H-H2O]+ 551.16906 225.0
[M+HCOO]- 613.17000 235.5
[M+CH3COO]- 627.18565 240.0
[M+Na-2H]- 589.14647 229.3
[M]+ 568.17125 238.7
[M]- 568.17235 238.7
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.