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

literature stripe

Patent stripe

patents stripe