CID 91825628

4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCCCC(C)CC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3
InChIKey
AGPYWZSEQMBMKM-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 175.7
[M+Na]+ 331.18798 185.9
[M+NH4]+ 326.23258 180.8
[M+K]+ 347.16192 180.2
[M-H]- 307.19148 176.7
[M+Na-2H]- 329.17343 177.8
[M]+ 308.19821 177.2
[M]- 308.19931 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No patent data available for this compound.