CID 510889

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

Structural Information

Molecular Formula
C22H20O9
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)O
InChI
InChI=1S/C22H20O9/c1-9(23)31-21-12-6-16-15(29-8-30-16)5-11(12)18(19-13(21)7-28-22(19)26)10-3-14(24)20(25)17(4-10)27-2/h3-6,13,18-19,21,24-25H,7-8H2,1-2H3/t13-,18-,19-,21+/m1/s1
InChIKey
MPZRADIPKZSRGD-UKUXTQECSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-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

428.11072 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 193.6
[M+Na]+ 451.09994 201.3
[M-H]- 427.10344 203.2
[M+NH4]+ 446.14454 204.7
[M+K]+ 467.07388 202.1
[M+H-H2O]+ 411.10798 189.5
[M+HCOO]- 473.10892 204.7
[M+CH3COO]- 487.12457 203.6
[M+Na-2H]- 449.08539 192.8
[M]+ 428.11017 200.1
[M]- 428.11127 200.1
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.