CID 54718222

Chembl189320

Structural Information

Molecular Formula
C24H28O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=C(C=CC(=C2)C)C)O)CCC3=CC=CC=C3
InChI
InChI=1S/C24H28O3S/c1-4-13-24(14-12-19-8-6-5-7-9-19)16-20(25)22(23(26)27-24)28-21-15-17(2)10-11-18(21)3/h5-11,15,25H,4,12-14,16H2,1-3H3
InChIKey
BFVXGCIVIJFPGW-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 195.4
[M+Na]+ 419.16512 202.2
[M-H]- 395.16862 204.1
[M+NH4]+ 414.20972 207.3
[M+K]+ 435.13906 197.1
[M+H-H2O]+ 379.17316 186.8
[M+HCOO]- 441.17410 208.4
[M+CH3COO]- 455.18975 220.4
[M+Na-2H]- 417.15057 194.6
[M]+ 396.17535 199.3
[M]- 396.17645 199.3
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.