CID 510882

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

Structural Information

Molecular Formula
C24H20N2O7
SMILES
CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC6=NC=CN=C6C(=C5)OC
InChI
InChI=1S/C24H20N2O7/c1-11(27)33-23-14-8-18-17(31-10-32-18)7-13(14)20(21-15(23)9-30-24(21)28)12-5-16-22(19(6-12)29-2)26-4-3-25-16/h3-8,15,20-21,23H,9-10H2,1-2H3/t15-,20-,21-,23+/m1/s1
InChIKey
YFXMIRGPVIJXAW-SBMLGJNUSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(8-methoxyquinoxalin-6-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

448.12704 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13432 201.1
[M+Na]+ 471.11626 209.3
[M-H]- 447.11976 210.9
[M+NH4]+ 466.16086 210.3
[M+K]+ 487.09020 208.8
[M+H-H2O]+ 431.12430 193.3
[M+HCOO]- 493.12524 211.0
[M+CH3COO]- 507.14089 210.2
[M+Na-2H]- 469.10171 200.3
[M]+ 448.12649 207.3
[M]- 448.12759 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.