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

literature stripe

Patent stripe

patents stripe