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]+ 249.112136 156.8
[M+Na]+ 271.094078 163.0
[M-H]- 247.097584 156.2
[M+NH4]+ 266.138683 172.1
[M+K]+ 287.068018 158.6
[M+H-H2O]+ 231.102120 151.2
[M+HCOO]- 293.103061 174.7
[M+CH3COO]- 307.118711 187.3
[M+Na-2H]- 269.079526 157.0
[M]+ 248.10431142 155.9
[M]- 248.10540858 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.