CID 54688985

Chembl338010

Structural Information

Molecular Formula
C21H22O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C21H22O3S/c1-2-13-21(17-11-7-4-8-12-17)14-18(22)19(20(23)24-21)25-15-16-9-5-3-6-10-16/h3-12,22H,2,13-15H2,1H3
InChIKey
KBUFUWYZZGSWCK-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

354.12897 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13625 183.3
[M+Na]+ 377.11819 189.9
[M-H]- 353.12169 192.0
[M+NH4]+ 372.16279 196.5
[M+K]+ 393.09213 185.2
[M+H-H2O]+ 337.12623 175.0
[M+HCOO]- 399.12717 197.5
[M+CH3COO]- 413.14282 209.1
[M+Na-2H]- 375.10364 185.3
[M]+ 354.12842 185.4
[M]- 354.12952 185.4
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.