CID 478495

Chembl91045

Structural Information

Molecular Formula
C31H44Cl2N2O3S2
SMILES
CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C31H44Cl2N2O3S2/c1-3-4-5-6-7-10-21-40(37,38)34(2)23-26(25-13-14-28(32)29(33)22-25)15-18-35-19-16-31(17-20-35)24-39(36)30-12-9-8-11-27(30)31/h8-9,11-14,22,26H,3-7,10,15-21,23-24H2,1-2H3/t26-,39?/m1/s1
InChIKey
NDGZCXONAFXCEW-ZFPLWWAGSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyloctane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.21704 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.22432 244.4
[M+Na]+ 649.20626 247.4
[M-H]- 625.20976 250.5
[M+NH4]+ 644.25086 252.4
[M+K]+ 665.18020 239.8
[M+H-H2O]+ 609.21430 237.8
[M+HCOO]- 671.21524 239.0
[M+CH3COO]- 685.23089 260.0
[M+Na-2H]- 647.19171 240.5
[M]+ 626.21649 252.5
[M]- 626.21759 252.5
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.