CID 5481744

Chembl88644

Structural Information

Molecular Formula
C29H38Cl2N2O3S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5CCCCC5
InChI
InChI=1S/C29H38Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h5-6,9-12,19,23-24H,2-4,7-8,13-18,20-21H2,1H3/t23-,37?/m1/s1
InChIKey
BEJZBMDINMSNEG-FIPDIQNESA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcyclohexanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.1701 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.17738 233.8
[M+Na]+ 619.15932 236.4
[M-H]- 595.16282 242.4
[M+NH4]+ 614.20392 242.3
[M+K]+ 635.13326 230.0
[M+H-H2O]+ 579.16736 226.9
[M+HCOO]- 641.16830 226.6
[M+CH3COO]- 655.18395 237.8
[M+Na-2H]- 617.14477 230.5
[M]+ 596.16955 235.4
[M]- 596.17065 235.4
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.