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

2
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

patents stripe