CID 510894

[5-[(5r,5as,8as,9r)-5-acetoxy-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2-acetoxy-3-methoxy-phenyl] acetate

Structural Information

Molecular Formula
C26H24O11
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)C)OC(=O)C)OC
InChI
InChI=1S/C26H24O11/c1-11(27)35-21-6-14(5-20(31-4)25(21)37-13(3)29)22-15-7-18-19(34-10-33-18)8-16(15)24(36-12(2)28)17-9-32-26(30)23(17)22/h5-8,17,22-24H,9-10H2,1-4H3/t17-,22-,23-,24+/m1/s1
InChIKey
DWBRDZUCMOCXQC-BMZZKGLRSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(3,4-diacetyloxy-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

512.13184 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13912 212.6
[M+Na]+ 535.12106 218.4
[M-H]- 511.12456 224.1
[M+NH4]+ 530.16566 220.9
[M+K]+ 551.09500 221.9
[M+H-H2O]+ 495.12910 208.1
[M+HCOO]- 557.13004 223.8
[M+CH3COO]- 571.14569 246.3
[M+Na-2H]- 533.10651 209.5
[M]+ 512.13129 223.7
[M]- 512.13239 223.7
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.