CID 54684539

4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3h-pyran-6-one

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC=CC=C2)O)CCC
InChI
InChI=1S/C20H28O3/c1-4-12-20(13-5-2)14-17(21)18(19(22)23-20)16(6-3)15-10-8-7-9-11-15/h7-11,16,21H,4-6,12-14H2,1-3H3
InChIKey
BPPJMSCSFHXLSY-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 178.0
[M+Na]+ 339.19308 183.3
[M-H]- 315.19658 183.4
[M+NH4]+ 334.23768 192.7
[M+K]+ 355.16702 180.6
[M+H-H2O]+ 299.20112 170.9
[M+HCOO]- 361.20206 194.9
[M+CH3COO]- 375.21771 207.4
[M+Na-2H]- 337.17853 179.2
[M]+ 316.20331 179.7
[M]- 316.20441 179.7
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.