CID 91825630

4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one

Structural Information

Molecular Formula
C20H32O4
SMILES
CC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C20H32O4/c1-16(2)11-9-7-5-3-4-6-8-10-12-17(21)13-19-14-18(22)15-20(23)24-19/h14-16,22H,3-13H2,1-2H3
InChIKey
PUYXSOZDOLDUCC-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 185.9
[M+Na]+ 359.21929 189.9
[M-H]- 335.22279 187.5
[M+NH4]+ 354.26389 197.7
[M+K]+ 375.19323 187.3
[M+H-H2O]+ 319.22733 178.3
[M+HCOO]- 381.22827 203.5
[M+CH3COO]- 395.24392 212.3
[M+Na-2H]- 357.20474 184.7
[M]+ 336.22952 192.4
[M]- 336.23062 192.4
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.