CID 5481735

Chembl89079

Structural Information

Molecular Formula
C28H36Cl2N2O3S
SMILES
CC(C)(C)OC(=O)N(C)C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C28H36Cl2N2O3S/c1-27(2,3)35-26(33)31(4)18-21(20-9-10-23(29)24(30)17-20)11-14-32-15-12-28(13-16-32)19-36(34)25-8-6-5-7-22(25)28/h5-10,17,21H,11-16,18-19H2,1-4H3/t21-,36?/m1/s1
InChIKey
DZHOQJKKFCAFHT-XAEBCRAKSA-N
Compound name
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

550.1824 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18968 229.9
[M+Na]+ 573.17162 234.4
[M-H]- 549.17512 237.5
[M+NH4]+ 568.21622 240.9
[M+K]+ 589.14556 228.8
[M+H-H2O]+ 533.17966 222.9
[M+HCOO]- 595.18060 229.1
[M+CH3COO]- 609.19625 248.4
[M+Na-2H]- 571.15707 225.8
[M]+ 550.18185 236.2
[M]- 550.18295 236.2
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.