CID 54688111

4-hydroxy-5-[(3-methyl-2-thienyl)sulfanyl]-2-phenethyl-2-phenyl-3h-pyran-6-one

Structural Information

Molecular Formula
C24H22O3S2
SMILES
CC1=C(SC=C1)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C24H22O3S2/c1-17-13-15-28-23(17)29-21-20(25)16-24(27-22(21)26,19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-11,13,15,25H,12,14,16H2,1H3
InChIKey
HVEKQQKCYCGHNC-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(3-methylthiophen-2-yl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.10104 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10832 198.2
[M+Na]+ 445.09026 206.3
[M-H]- 421.09376 209.9
[M+NH4]+ 440.13486 210.8
[M+K]+ 461.06420 199.9
[M+H-H2O]+ 405.09830 191.0
[M+HCOO]- 467.09924 208.9
[M+CH3COO]- 481.11489 207.7
[M+Na-2H]- 443.07571 196.9
[M]+ 422.10049 201.3
[M]- 422.10159 201.3
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

No patent data available for this compound.