CID 91820563

2-(2,8-dihydroxytridecyl)-6-oxopyran-4-olate

Structural Information

Molecular Formula
C18H30O5
SMILES
CCCCCC(CCCCCC(CC1=CC(=CC(=O)O1)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-15,19-21H,2-11H2,1H3
InChIKey
BRNMYGIMJVYGAY-UHFFFAOYSA-N
Compound name
6-(2,8-dihydroxytridecyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 181.8
[M+Na]+ 349.19854 185.3
[M-H]- 325.20204 180.9
[M+NH4]+ 344.24314 192.5
[M+K]+ 365.17248 182.7
[M+H-H2O]+ 309.20658 174.6
[M+HCOO]- 371.20752 197.1
[M+CH3COO]- 385.22317 204.5
[M+Na-2H]- 347.18399 180.7
[M]+ 326.20877 185.9
[M]- 326.20987 185.9
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.