CID 54688989

Chembl125556

Structural Information

Molecular Formula
C24H28O3S
SMILES
CCCCCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C24H28O3S/c1-2-3-4-11-16-24(20-14-9-6-10-15-20)17-21(25)22(23(26)27-24)28-18-19-12-7-5-8-13-19/h5-10,12-15,25H,2-4,11,16-18H2,1H3
InChIKey
WUEIZBPQVCZOEZ-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

396.1759 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18318 196.1
[M+Na]+ 419.16512 201.3
[M-H]- 395.16862 204.1
[M+NH4]+ 414.20972 207.5
[M+K]+ 435.13906 196.0
[M+H-H2O]+ 379.17316 187.1
[M+HCOO]- 441.17410 209.3
[M+CH3COO]- 455.18975 217.9
[M+Na-2H]- 417.15057 196.6
[M]+ 396.17535 199.1
[M]- 396.17645 199.1
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.