CID 510888

[(5r,5as,8as,9r)-9-(4-methoxy-5a-morpholino-7,8,9,9a-tetrahydro-6h-dibenzo-p-dioxin-2-yl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

Structural Information

Molecular Formula
C32H35NO10
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)OC7(CCCCC7O6)N8CCOCC8
InChI
InChI=1S/C32H35NO10/c1-17(34)41-29-20-14-23-22(39-16-40-23)13-19(20)27(28-21(29)15-38-31(28)35)18-11-24(36-2)30-25(12-18)42-26-5-3-4-6-32(26,43-30)33-7-9-37-10-8-33/h11-14,21,26-29H,3-10,15-16H2,1-2H3/t21-,26?,27-,28-,29+,32?/m1/s1
InChIKey
VXRWUNUROBQYEO-BYQCITGZSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(4-methoxy-5a-morpholin-4-yl-7,8,9,9a-tetrahydro-6H-dibenzo-p-dioxin-2-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

593.2261 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.23338 226.2
[M+Na]+ 616.21532 228.4
[M-H]- 592.21882 239.1
[M+NH4]+ 611.25992 228.2
[M+K]+ 632.18926 232.3
[M+H-H2O]+ 576.22336 218.4
[M+HCOO]- 638.22430 222.8
[M+CH3COO]- 652.23995 230.7
[M+Na-2H]- 614.20077 220.8
[M]+ 593.22555 227.3
[M]- 593.22665 227.3
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.