CID 122797

4'-demethylepipodophyllotoxin

Structural Information

Molecular Formula
C21H20O8
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
InChIKey
YVCVYCSAAZQOJI-JHQYFNNDSA-N
Compound name
(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

42
References

1949
Patents

400.1158 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 188.8
[M+Na]+ 423.10502 200.5
[M+NH4]+ 418.14962 195.4
[M+K]+ 439.07896 200.7
[M-H]- 399.10852 195.0
[M+Na-2H]- 421.09047 187.4
[M]+ 400.11525 192.1
[M]- 400.11635 192.1
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