CID 54688994

Chembl123513

Structural Information

Molecular Formula
C24H28O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C24H28O3S/c1-18(2)13-15-24(20-11-7-4-8-12-20)17-21(25)22(23(26)27-24)28-16-14-19-9-5-3-6-10-19/h3-12,18,25H,13-17H2,1-2H3
InChIKey
ICYAZPDPKQZAJP-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

396.1759 Da
Monoisotopic Mass

6.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.