CID 44257149

Mesquitol-4alpha-ol 8-methyl ether

Structural Information

Molecular Formula
C16H16O7
SMILES
COC1=C(C=CC2=C1O[C@@H]([C@H]([C@@H]2O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3/t12-,13+,14-/m1/s1
InChIKey
ILQKGSIPOHRREM-HZSPNIEDSA-N
Compound name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-methoxy-3,4-dihydro-2H-chromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 170.1
[M+Na]+ 343.07882 178.4
[M-H]- 319.08232 173.0
[M+NH4]+ 338.12342 181.2
[M+K]+ 359.05276 175.9
[M+H-H2O]+ 303.08686 163.3
[M+HCOO]- 365.08780 183.2
[M+CH3COO]- 379.10345 199.7
[M+Na-2H]- 341.06427 172.4
[M]+ 320.08905 170.5
[M]- 320.09015 170.5
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.