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

28
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 172.7
[M+Na]+ 343.11520 187.8
[M+NH4]+ 338.15980 177.8
[M+K]+ 359.08914 183.1
[M-H]- 319.11870 177.3
[M+Na-2H]- 341.10065 176.5
[M]+ 320.12543 176.2
[M]- 320.12653 176.2
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

patents stripe