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 207.1
[M+Na]+ 431.27679 208.7
[M-H]- 407.28029 206.4
[M+NH4]+ 426.32139 215.1
[M+K]+ 447.25073 205.0
[M+H-H2O]+ 391.28483 198.6
[M+HCOO]- 453.28577 222.0
[M+CH3COO]- 467.30142 223.8
[M+Na-2H]- 429.26224 203.5
[M]+ 408.28702 214.6
[M]- 408.28812 214.6
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.