CID 323439

D,l-isopodophyllotoxone

Structural Information

Molecular Formula
C22H20O8
SMILES
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
InChI
InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3
InChIKey
ISCQYPPCSYRZOT-UHFFFAOYSA-N
Compound name
9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

130
Patents

412.1158 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12308 191.3
[M+Na]+ 435.10502 203.8
[M+NH4]+ 430.14962 198.0
[M+K]+ 451.07896 203.1
[M-H]- 411.10852 198.1
[M+Na-2H]- 433.09047 190.6
[M]+ 412.11525 194.9
[M]- 412.11635 194.9
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

patents stripe