CID 510883

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

Structural Information

Molecular Formula
C30H26N2O7
SMILES
CC1=CC2=C(C=C1C)N=C3C(=CC(=CC3=N2)[C@H]4[C@H]5[C@@H](COC5=O)[C@H](C6=CC7=C(C=C46)OCO7)OC(=O)C)OC
InChI
InChI=1S/C30H26N2O7/c1-13-5-20-21(6-14(13)2)32-28-22(31-20)7-16(8-25(28)35-4)26-17-9-23-24(38-12-37-23)10-18(17)29(39-15(3)33)19-11-36-30(34)27(19)26/h5-10,19,26-27,29H,11-12H2,1-4H3/t19-,26-,27-,29+/m1/s1
InChIKey
KWYYISMVAIHELQ-VSIBQKGVSA-N
Compound name
[(5R,5aS,8aS,9R)-9-(4-methoxy-7,8-dimethylphenazin-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

526.174 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.18128 225.9
[M+Na]+ 549.16322 235.2
[M-H]- 525.16672 237.1
[M+NH4]+ 544.20782 233.0
[M+K]+ 565.13716 233.8
[M+H-H2O]+ 509.17126 216.8
[M+HCOO]- 571.17220 233.9
[M+CH3COO]- 585.18785 233.7
[M+Na-2H]- 547.14867 222.5
[M]+ 526.17345 234.6
[M]- 526.17455 234.6
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.