CID 510890

[(5r,5as,8as,9r)-9-(4-methoxy-5a-pyrrolidin-1-yl-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
C32H35NO9
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)N8CCCC8
InChI
InChI=1S/C32H35NO9/c1-17(34)40-29-20-14-23-22(38-16-39-23)13-19(20)27(28-21(29)15-37-31(28)35)18-11-24(36-2)30-25(12-18)41-26-7-3-4-8-32(26,42-30)33-9-5-6-10-33/h11-14,21,26-29H,3-10,15-16H2,1-2H3/t21-,26?,27-,28-,29+,32?/m1/s1
InChIKey
ALCDKYXWPSYMAW-BYQCITGZSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(4-methoxy-5a-pyrrolidin-1-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

577.2312 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.23848 222.3
[M+Na]+ 600.22042 225.1
[M-H]- 576.22392 235.6
[M+NH4]+ 595.26502 228.4
[M+K]+ 616.19436 227.1
[M+H-H2O]+ 560.22846 217.4
[M+HCOO]- 622.22940 222.1
[M+CH3COO]- 636.24505 227.9
[M+Na-2H]- 598.20587 214.7
[M]+ 577.23065 223.9
[M]- 577.23175 223.9
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.