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]+ 277.10704 159.5
[M+Na]+ 299.08898 168.2
[M-H]- 275.09248 162.8
[M+NH4]+ 294.13358 174.5
[M+K]+ 315.06292 166.4
[M+H-H2O]+ 259.09702 153.4
[M+HCOO]- 321.09796 177.3
[M+CH3COO]- 335.11361 197.6
[M+Na-2H]- 297.07443 162.7
[M]+ 276.09921 163.5
[M]- 276.10031 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.