CID 5481734

N-[(2s)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2h-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-n-ethyl-benzamide

Structural Information

Molecular Formula
C31H34Cl2N2O3S
SMILES
CCN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C31H34Cl2N2O3S/c1-2-35(30(36)23-8-4-3-5-9-23)21-25(24-12-13-27(32)28(33)20-24)14-17-34-18-15-31(16-19-34)22-39(37,38)29-11-7-6-10-26(29)31/h3-13,20,25H,2,14-19,21-22H2,1H3/t25-/m1/s1
InChIKey
ATYNMEDSDGWFQB-RUZDIDTESA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-ethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.16675 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.17403 235.4
[M+Na]+ 607.15597 240.7
[M-H]- 583.15947 245.6
[M+NH4]+ 602.20057 245.9
[M+K]+ 623.12991 233.7
[M+H-H2O]+ 567.16401 226.1
[M+HCOO]- 629.16495 236.7
[M+CH3COO]- 643.18060 241.0
[M+Na-2H]- 605.14142 231.9
[M]+ 584.16620 240.6
[M]- 584.16730 240.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.