CID 90657681

5'-demethoxy-6-methoxypodophyllotoxin 7-glucoside

Structural Information

Molecular Formula
C28H32O13
SMILES
COC1=C(C=C(C=C1)[C@H]2C3C(COC3=O)[C@@H](C4=C(C5=C(C=C24)OCO5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
InChI
InChI=1S/C28H32O13/c1-34-14-5-4-11(6-15(14)35-2)18-12-7-16-25(39-10-38-16)26(36-3)20(12)24(13-9-37-27(33)19(13)18)41-28-23(32)22(31)21(30)17(8-29)40-28/h4-7,13,17-19,21-24,28-32H,8-10H2,1-3H3/t13?,17-,18-,19?,21-,22+,23-,24+,28+/m1/s1
InChIKey
HRDFMECHEGTUKJ-IPAHHHFASA-N
Compound name
(5S,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

576.18427 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19155 227.0
[M+Na]+ 599.17349 243.0
[M-H]- 575.17699 237.0
[M+NH4]+ 594.21809 228.9
[M+K]+ 615.14743 234.8
[M+H-H2O]+ 559.18153 222.3
[M+HCOO]- 621.18247 243.9
[M+CH3COO]- 635.19812 255.3
[M+Na-2H]- 597.15894 255.1
[M]+ 576.18372 246.4
[M]- 576.18482 246.4
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.