CID 54688995

Chembl123324

Structural Information

Molecular Formula
C24H28O3S
SMILES
CC(C)CCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C24H28O3S/c1-18(2)10-9-15-24(20-13-7-4-8-14-20)16-21(25)22(23(26)27-24)28-17-19-11-5-3-6-12-19/h3-8,11-14,18,25H,9-10,15-17H2,1-2H3
InChIKey
LVWFQJOPNAXDLH-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-(4-methylpentyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

396.1759 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18318 196.3
[M+Na]+ 419.16512 201.0
[M-H]- 395.16862 204.3
[M+NH4]+ 414.20972 207.5
[M+K]+ 435.13906 196.3
[M+H-H2O]+ 379.17316 187.5
[M+HCOO]- 441.17410 208.3
[M+CH3COO]- 455.18975 218.7
[M+Na-2H]- 417.15057 195.7
[M]+ 396.17535 198.7
[M]- 396.17645 198.7
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