CID 131753155

5-de-o-methyltoddanol

Structural Information

Molecular Formula
C15H16O5
SMILES
CC(=C)C(CC1=C(C=C2C(=C1O)C=CC(=O)O2)OC)O
InChI
InChI=1S/C15H16O5/c1-8(2)11(16)6-10-12(19-3)7-13-9(15(10)18)4-5-14(17)20-13/h4-5,7,11,16,18H,1,6H2,2-3H3
InChIKey
LMUSYGSJXWROBU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 159.5
[M+Na]+ 299.088978 168.2
[M-H]- 275.092484 162.8
[M+NH4]+ 294.133583 174.5
[M+K]+ 315.062918 166.4
[M+H-H2O]+ 259.097020 153.4
[M+HCOO]- 321.097961 177.3
[M+CH3COO]- 335.113611 197.6
[M+Na-2H]- 297.074426 162.7
[M]+ 276.09921142 163.5
[M]- 276.10030858 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.