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]+ 365.26863 194.6
[M+Na]+ 387.25057 198.0
[M-H]- 363.25407 195.7
[M+NH4]+ 382.29517 205.3
[M+K]+ 403.22451 194.4
[M+H-H2O]+ 347.25861 186.5
[M+HCOO]- 409.25955 212.6
[M+CH3COO]- 423.27520 217.4
[M+Na-2H]- 385.23602 193.6
[M]+ 364.26080 202.5
[M]- 364.26190 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.