CID 510898

[(5r,5as,8ar,9r)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

Structural Information

Molecular Formula
C23H20O9
SMILES
CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC6=C(C(=C5)OC)OCO6
InChI
InChI=1S/C23H20O9/c1-10(24)32-21-13-6-16-15(28-8-29-16)5-12(13)19(20-14(21)7-27-23(20)25)11-3-17(26-2)22-18(4-11)30-9-31-22/h3-6,14,19-21H,7-9H2,1-2H3/t14-,19-,20+,21+/m1/s1
InChIKey
UCYCOZPCJHFQRB-PLBGURBNSA-N
Compound name
[(5R,5aS,8aR,9R)-9-(7-methoxy-1,3-benzodioxol-5-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

440.11072 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.11800 193.8
[M+Na]+ 463.09994 201.6
[M-H]- 439.10344 207.6
[M+NH4]+ 458.14454 205.4
[M+K]+ 479.07388 204.6
[M+H-H2O]+ 423.10798 192.9
[M+HCOO]- 485.10892 204.6
[M+CH3COO]- 499.12457 204.7
[M+Na-2H]- 461.08539 192.6
[M]+ 440.11017 202.7
[M]- 440.11127 202.7
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.