CID 510880

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

Structural Information

Molecular Formula
C22H18O9
SMILES
CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=O)C(=O)C(=C5)OC
InChI
InChI=1S/C22H18O9/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/h3-6,13,18-19,21H,7-8H2,1-2H3/t13-,18-,19-,21+/m1/s1
InChIKey
ZTHVJUVZEKKPDH-UKUXTQECSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(5-methoxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-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

426.0951 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10238 191.5
[M+Na]+ 449.08432 199.7
[M-H]- 425.08782 203.3
[M+NH4]+ 444.12892 203.8
[M+K]+ 465.05826 200.7
[M+H-H2O]+ 409.09236 187.3
[M+HCOO]- 471.09330 204.5
[M+CH3COO]- 485.10895 229.8
[M+Na-2H]- 447.06977 190.6
[M]+ 426.09455 198.6
[M]- 426.09565 198.6
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.