CID 54688990

Chembl127754

Structural Information

Molecular Formula
C25H30O3S
SMILES
CCCCCCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C25H30O3S/c1-2-3-4-11-17-25(21-14-9-6-10-15-21)19-22(26)23(24(27)28-25)29-18-16-20-12-7-5-8-13-20/h5-10,12-15,26H,2-4,11,16-19H2,1H3
InChIKey
VDLUNTPWHJULPS-UHFFFAOYSA-N
Compound name
2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

410.19156 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19884 200.4
[M+Na]+ 433.18078 205.1
[M-H]- 409.18428 208.1
[M+NH4]+ 428.22538 211.1
[M+K]+ 449.15472 199.6
[M+H-H2O]+ 393.18882 191.1
[M+HCOO]- 455.18976 213.2
[M+CH3COO]- 469.20541 220.8
[M+Na-2H]- 431.16623 200.3
[M]+ 410.19101 203.7
[M]- 410.19211 203.7
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.