CID 54709865

Helipyrone

Structural Information

Molecular Formula
C17H20O6
SMILES
CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(OC2=O)CC)C)O)O)C
InChI
InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3
InChIKey
BYRZLWJKTOLLBX-UHFFFAOYSA-N
Compound name
6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

320.12598 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 171.9
[M+Na]+ 343.11520 183.8
[M-H]- 319.11870 179.5
[M+NH4]+ 338.15980 183.8
[M+K]+ 359.08914 182.4
[M+H-H2O]+ 303.12324 164.8
[M+HCOO]- 365.12418 191.8
[M+CH3COO]- 379.13983 208.2
[M+Na-2H]- 341.10065 173.6
[M]+ 320.12543 180.2
[M]- 320.12653 180.2
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.