CID 13873378

Pyriculol

Structural Information

Molecular Formula
C14H16O4
SMILES
C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O
InChI
InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1
InChIKey
YUQDGJSYYKKISE-COOXUBAGSA-N
Compound name
2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

248.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 158.1
[M+Na]+ 271.09408 167.7
[M+NH4]+ 266.13868 163.0
[M+K]+ 287.06802 163.2
[M-H]- 247.09758 156.5
[M+Na-2H]- 269.07953 160.3
[M]+ 248.10431 158.5
[M]- 248.10541 158.5
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.