CID 91820016

2-(8-hydroxy-2-oxotridecyl)-6-oxopyran-4-olate

Structural Information

Molecular Formula
C18H28O5
SMILES
CCCCCC(CCCCCC(=O)CC1=CC(=CC(=O)O1)O)O
InChI
InChI=1S/C18H28O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-14,19,21H,2-11H2,1H3
InChIKey
RGRXEJAZCMLORS-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(8-hydroxy-2-oxotridecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.19366 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 179.2
[M+Na]+ 347.18288 188.3
[M+NH4]+ 342.22748 183.3
[M+K]+ 363.15682 183.5
[M-H]- 323.18638 179.1
[M+Na-2H]- 345.16833 180.1
[M]+ 324.19311 180.0
[M]- 324.19421 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.