CID 510899

[(5r,5as,8ar,9r)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

Structural Information

Molecular Formula
C23H22O9
SMILES
CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC
InChI
InChI=1S/C23H22O9/c1-10(24)32-22-13-7-16-15(30-9-31-16)6-12(13)19(20-14(22)8-29-23(20)26)11-4-17(27-2)21(25)18(5-11)28-3/h4-7,14,19-20,22,25H,8-9H2,1-3H3/t14-,19-,20+,22+/m1/s1
InChIKey
PWIGCQZTBQTLAT-QXHRYPSCSA-N
Compound name
[(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.12637 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13365 198.1
[M+Na]+ 465.11559 205.7
[M-H]- 441.11909 208.7
[M+NH4]+ 460.16019 209.3
[M+K]+ 481.08953 207.0
[M+H-H2O]+ 425.12363 193.6
[M+HCOO]- 487.12457 210.3
[M+CH3COO]- 501.14022 231.3
[M+Na-2H]- 463.10104 197.0
[M]+ 442.12582 206.5
[M]- 442.12692 206.5
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.