CID 91825612

4-hydroxy-6-(2-hydroxytridecyl)-pyran-2-one

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCCCCCCCC(CC1=CC(=CC(=O)O1)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-15,19-20H,2-12H2,1H3
InChIKey
ICCRUNGFVSMBMK-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-hydroxytridecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 178.3
[M+Na]+ 333.20364 182.6
[M-H]- 309.20714 178.7
[M+NH4]+ 328.24824 190.6
[M+K]+ 349.17758 179.7
[M+H-H2O]+ 293.21168 171.1
[M+HCOO]- 355.21262 195.9
[M+CH3COO]- 369.22827 203.8
[M+Na-2H]- 331.18909 178.9
[M]+ 310.21387 183.5
[M]- 310.21497 183.5
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.