CID 54688112

4-hydroxy-2-phenethyl-2-phenyl-5-(2-thienylsulfanyl)-3h-pyran-6-one

Structural Information

Molecular Formula
C23H20O3S2
SMILES
C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CS4)O
InChI
InChI=1S/C23H20O3S2/c24-19-16-23(18-10-5-2-6-11-18,14-13-17-8-3-1-4-9-17)26-22(25)21(19)28-20-12-7-15-27-20/h1-12,15,24H,13-14,16H2
InChIKey
BFCGZCGDDLLPDI-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.0854 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09268 194.3
[M+Na]+ 431.07462 202.2
[M-H]- 407.07812 205.9
[M+NH4]+ 426.11922 207.3
[M+K]+ 447.04856 195.9
[M+H-H2O]+ 391.08266 187.2
[M+HCOO]- 453.08360 205.4
[M+CH3COO]- 467.09925 204.0
[M+Na-2H]- 429.06007 194.0
[M]+ 408.08485 196.7
[M]- 408.08595 196.7
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

No patent data available for this compound.