CID 91825629

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

Structural Information

Molecular Formula
C25H42O4
SMILES
CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3
InChIKey
GYNSQXCBPSRCAW-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.30832 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.31560 208.8
[M+Na]+ 429.29754 210.6
[M-H]- 405.30104 209.3
[M+NH4]+ 424.34214 217.7
[M+K]+ 445.27148 206.8
[M+H-H2O]+ 389.30558 200.2
[M+HCOO]- 451.30652 224.7
[M+CH3COO]- 465.32217 227.1
[M+Na-2H]- 427.28299 205.0
[M]+ 406.30777 217.1
[M]- 406.30887 217.1
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.