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

literature stripe

Patent stripe

patents stripe