CID 3010624

[4-[(5s,5ar,8ar,9r)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] vinyl carbonate

Structural Information

Molecular Formula
C24H22O10
SMILES
COC1=CC(=CC(=C1OC(=O)OC=C)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C24H22O10/c1-4-30-24(27)34-22-17(28-2)5-11(6-18(22)29-3)19-12-7-15-16(33-10-32-15)8-13(12)21(25)14-9-31-23(26)20(14)19/h4-8,14,19-21,25H,1,9-10H2,2-3H3/t14-,19+,20-,21+/m0/s1
InChIKey
MOSNRGROXQZVSS-MYDCNYLUSA-N
Compound name
[4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] ethenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.1213 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.12858 203.3
[M+Na]+ 493.11052 210.4
[M-H]- 469.11402 213.8
[M+NH4]+ 488.15512 213.1
[M+K]+ 509.08446 211.9
[M+H-H2O]+ 453.11856 198.6
[M+HCOO]- 515.11950 215.4
[M+CH3COO]- 529.13515 235.4
[M+Na-2H]- 491.09597 202.3
[M]+ 470.12075 212.7
[M]- 470.12185 212.7
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.