CID 91825617

6-(hexadecan-2-yl)-4-hydroxy-pyran-2-one

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCCCCCCCCCCCC(C)C1=CC(=CC(=O)O1)O
InChI
InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3
InChIKey
KUYGLUMCPODHIJ-UHFFFAOYSA-N
Compound name
6-hexadecan-2-yl-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.26645 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 187.3
[M+Na]+ 359.25567 197.7
[M+NH4]+ 354.30027 192.9
[M+K]+ 375.22961 190.0
[M-H]- 335.25917 189.1
[M+Na-2H]- 357.24112 189.5
[M]+ 336.26590 189.2
[M]- 336.26700 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.