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]+ 337.237346 185.9
[M+Na]+ 359.219288 189.9
[M-H]- 335.222794 187.5
[M+NH4]+ 354.263893 197.7
[M+K]+ 375.193228 187.3
[M+H-H2O]+ 319.227330 178.3
[M+HCOO]- 381.228271 203.5
[M+CH3COO]- 395.243921 212.3
[M+Na-2H]- 357.204736 184.7
[M]+ 336.22952142 192.4
[M]- 336.23061858 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.