CID 91825622

4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one

Structural Information

Molecular Formula
C24H40O5
SMILES
CCCCCCC(CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O)O
InChI
InChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3
InChIKey
GSIGBTWKKXKRKO-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.28757 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 205.7
[M+Na]+ 431.27679 213.5
[M+NH4]+ 426.32139 208.7
[M+K]+ 447.25073 207.3
[M-H]- 407.28029 205.3
[M+Na-2H]- 429.26224 205.1
[M]+ 408.28702 206.3
[M]- 408.28812 206.3
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.