CID 86583423

4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one

Structural Information

Molecular Formula
C22H36O4
SMILES
CCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)16-21-17-20(24)18-22(25)26-21/h17-18,24H,2-16H2,1H3
InChIKey
PWJCIKPTDVJSCJ-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.26135 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.268626 194.6
[M+Na]+ 387.250568 198.0
[M-H]- 363.254074 195.7
[M+NH4]+ 382.295173 205.3
[M+K]+ 403.224508 194.4
[M+H-H2O]+ 347.258610 186.5
[M+HCOO]- 409.259551 212.6
[M+CH3COO]- 423.275201 217.4
[M+Na-2H]- 385.236016 193.6
[M]+ 364.26080142 202.5
[M]- 364.26189858 202.5
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.