CID 5481741

Chembl327703

Structural Information

Molecular Formula
C30H34Cl2N2O2S
SMILES
CN(CC1=CC=CC=C1)C[C@@H](CCN2CCC3(CC2)CS(=O)(=O)C4=CC=CC=C34)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C30H34Cl2N2O2S/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-37(35,36)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-/m1/s1
InChIKey
GUOKNTMJTLPMSI-RUZDIDTESA-N
Compound name
(2S)-N-benzyl-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-N-methylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.1718 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17908 230.5
[M+Na]+ 579.16102 236.6
[M-H]- 555.16452 240.7
[M+NH4]+ 574.20562 242.3
[M+K]+ 595.13496 228.7
[M+H-H2O]+ 539.16906 220.6
[M+HCOO]- 601.17000 232.6
[M+CH3COO]- 615.18565 236.6
[M+Na-2H]- 577.14647 227.6
[M]+ 556.17125 235.0
[M]- 556.17235 235.0
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.