CID 54688880

4-hydroxy-2-pyrone 6

Structural Information

Molecular Formula
C22H22O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C=C(OC2=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3
InChIKey
OAXPPAUXOZJCFF-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-phenylethyl)-3-(1-phenylpropyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

334.1569 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16418 181.0
[M+Na]+ 357.14612 187.6
[M-H]- 333.14962 190.0
[M+NH4]+ 352.19072 192.3
[M+K]+ 373.12006 183.3
[M+H-H2O]+ 317.15416 171.7
[M+HCOO]- 379.15510 201.2
[M+CH3COO]- 393.17075 209.3
[M+Na-2H]- 355.13157 184.0
[M]+ 334.15635 182.9
[M]- 334.15745 182.9
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