CID 15957847

Chembl380043

Structural Information

Molecular Formula
C19H21NO4S
SMILES
COC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC)N4CCCCC4
InChI
InChI=1S/C19H21NO4S/c1-23-17(21)15-16(20-10-6-3-7-11-20)14-12-8-4-5-9-13(12)25-19(14,15)18(22)24-2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3/t14-,19-/m1/s1
InChIKey
LKDSIRXDWPTAGQ-AUUYWEPGSA-N
Compound name
dimethyl (2aR,7bR)-1-piperidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.11914 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 180.0
[M+Na]+ 382.10836 184.1
[M-H]- 358.11186 185.8
[M+NH4]+ 377.15296 190.7
[M+K]+ 398.08230 184.4
[M+H-H2O]+ 342.11640 168.1
[M+HCOO]- 404.11734 189.6
[M+CH3COO]- 418.13299 214.0
[M+Na-2H]- 380.09381 179.2
[M]+ 359.11859 191.8
[M]- 359.11969 191.8
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.