CID 90658983

6-methoxypodophyllotoxin 7-glucoside

Structural Information

Molecular Formula
C29H34O14
SMILES
COC1=CC(=CC(=C1OC)OC)[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
InChI
InChI=1S/C29H34O14/c1-35-14-5-11(6-15(36-2)25(14)37-3)18-12-7-16-26(41-10-40-16)27(38-4)20(12)24(13-9-39-28(34)19(13)18)43-29-23(33)22(32)21(31)17(8-30)42-29/h5-7,13,17-19,21-24,29-33H,8-10H2,1-4H3/t13?,17-,18-,19?,21-,22+,23-,24+,29+/m1/s1
InChIKey
ZBHUQQHYXHVILV-BLEHMCQWSA-N
Compound name
(5S,9R)-4-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-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

606.1949 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.20218 244.9
[M+Na]+ 629.18412 247.3
[M-H]- 605.18762 241.8
[M+NH4]+ 624.22872 246.4
[M+K]+ 645.15806 252.2
[M+H-H2O]+ 589.19216 240.1
[M+HCOO]- 651.19310 248.1
[M+CH3COO]- 665.20875 251.9
[M+Na-2H]- 627.16957 259.7
[M]+ 606.19435 250.6
[M]- 606.19545 250.6
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.