CID 510887

[(5r,5as,8ar,9r)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

Structural Information

Molecular Formula
C24H22O9
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)OCCO6
InChI
InChI=1S/C24H22O9/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)23-19(6-12)28-3-4-29-23/h5-8,15,20-22H,3-4,9-10H2,1-2H3/t15-,20-,21+,22+/m1/s1
InChIKey
BAJHZGONTUNZPO-JAPHVTHTSA-N
Compound name
[(5R,5aS,8aR,9R)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-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

454.12637 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13365 199.0
[M+Na]+ 477.11559 205.6
[M-H]- 453.11909 211.8
[M+NH4]+ 472.16019 207.9
[M+K]+ 493.08953 208.7
[M+H-H2O]+ 437.12363 194.7
[M+HCOO]- 499.12457 207.1
[M+CH3COO]- 513.14022 208.5
[M+Na-2H]- 475.10104 198.8
[M]+ 454.12582 205.8
[M]- 454.12692 205.8
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.