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

literature stripe

Patent stripe

patents stripe