CID 510879

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

Structural Information

Molecular Formula
C24H24O9
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)OC)OC
InChI
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20-,21-,22+/m1/s1
InChIKey
SASVNKPCTLROPQ-FJGOKHBRSA-N
Compound name
[(5R,5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-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

456.14203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.14931 202.6
[M+Na]+ 479.13125 210.2
[M-H]- 455.13475 214.4
[M+NH4]+ 474.17585 213.9
[M+K]+ 495.10519 212.0
[M+H-H2O]+ 439.13929 197.7
[M+HCOO]- 501.14023 215.9
[M+CH3COO]- 515.15588 236.0
[M+Na-2H]- 477.11670 201.3
[M]+ 456.14148 212.9
[M]- 456.14258 212.9
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.