CID 510881

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

Structural Information

Molecular Formula
C28H22N2O7
SMILES
CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC6=NC7=CC=CC=C7N=C6C(=C5)OC
InChI
InChI=1S/C28H22N2O7/c1-13(31)37-27-16-10-22-21(35-12-36-22)9-15(16)24(25-17(27)11-34-28(25)32)14-7-20-26(23(8-14)33-2)30-19-6-4-3-5-18(19)29-20/h3-10,17,24-25,27H,11-12H2,1-2H3/t17-,24-,25-,27+/m1/s1
InChIKey
QDUYIMZOFQBASJ-XZEYYANHSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(4-methoxyphenazin-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

498.1427 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.14998 212.9
[M+Na]+ 521.13192 221.7
[M-H]- 497.13542 223.8
[M+NH4]+ 516.17652 220.7
[M+K]+ 537.10586 220.5
[M+H-H2O]+ 481.13996 203.8
[M+HCOO]- 543.14090 221.9
[M+CH3COO]- 557.15655 221.3
[M+Na-2H]- 519.11737 212.0
[M]+ 498.14215 220.3
[M]- 498.14325 220.3
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.