CID 44191151

Pyriculariol

Structural Information

Molecular Formula
C14H16O4
SMILES
C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)C=O)O)O
InChI
InChI=1S/C14H16O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-10,13,16-18H,1H3/b5-2+,7-3+/t10-,13+/m0/s1
InChIKey
UPAHLPUINKDRNK-BZUCXLHXSA-N
Compound name
2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl]-6-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 156.8
[M+Na]+ 271.09408 163.0
[M-H]- 247.09758 156.2
[M+NH4]+ 266.13868 172.1
[M+K]+ 287.06802 158.6
[M+H-H2O]+ 231.10212 151.2
[M+HCOO]- 293.10306 174.7
[M+CH3COO]- 307.11871 187.3
[M+Na-2H]- 269.07953 157.0
[M]+ 248.10431 155.9
[M]- 248.10541 155.9
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.