CID 54714071

5,6-dihydro-4-hydroxy-3-[(2,5-dimethylphenyl)methylthio]-6-phenyl-6-(2-phenylethyl)-2h-pyran-2-one

Structural Information

Molecular Formula
C28H28O3S
SMILES
CC1=CC(=C(C=C1)C)CSC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H28O3S/c1-20-13-14-21(2)23(17-20)19-32-26-25(29)18-28(31-27(26)30,24-11-7-4-8-12-24)16-15-22-9-5-3-6-10-22/h3-14,17,29H,15-16,18-19H2,1-2H3
InChIKey
YUKBLIJOCCMMHX-UHFFFAOYSA-N
Compound name
5-[(2,5-dimethylphenyl)methylsulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

444.1759 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18318 209.5
[M+Na]+ 467.16512 216.0
[M-H]- 443.16862 221.0
[M+NH4]+ 462.20972 218.8
[M+K]+ 483.13906 209.9
[M+H-H2O]+ 427.17316 199.0
[M+HCOO]- 489.17410 222.5
[M+CH3COO]- 503.18975 217.9
[M+Na-2H]- 465.15057 208.8
[M]+ 444.17535 211.8
[M]- 444.17645 211.8
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.