CID 86583445

4-hydroxy-5-methyl-6-pentadecylpyran-2-one

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C
InChI
InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3
InChIKey
KDKNUCFOXSPDEG-UHFFFAOYSA-N
Compound name
4-hydroxy-5-methyl-6-pentadecylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.26645 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 187.6
[M+Na]+ 359.25567 192.5
[M-H]- 335.25917 189.3
[M+NH4]+ 354.30027 200.2
[M+K]+ 375.22961 188.7
[M+H-H2O]+ 319.26371 180.1
[M+HCOO]- 381.26465 206.5
[M+CH3COO]- 395.28030 213.6
[M+Na-2H]- 357.24112 187.7
[M]+ 336.26590 195.5
[M]- 336.26700 195.5
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.