CID 3056769

Podophyllotoxin-salicyliden-glucosid [german]

Structural Information

Molecular Formula
C35H36O14
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H](C7C(O6)COC(O7)C8=CC=CC=C8O)O)O
InChI
InChI=1S/C35H36O14/c1-40-23-8-15(9-24(41-2)31(23)42-3)26-17-10-21-22(46-14-45-21)11-18(17)30(19-12-43-33(39)27(19)26)48-35-29(38)28(37)32-25(47-35)13-44-34(49-32)16-6-4-5-7-20(16)36/h4-11,19,25-30,32,34-38H,12-14H2,1-3H3/t19-,25?,26+,27-,28+,29+,30-,32?,34?,35-/m0/s1
InChIKey
YMQPCIXQSVBLRK-RVKKUCOHSA-N
Compound name
(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-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
1
Annotation Hits

0
References

0
Patents

680.2105 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.21778 257.5
[M+Na]+ 703.19972 259.0
[M-H]- 679.20322 254.8
[M+NH4]+ 698.24432 259.4
[M+K]+ 719.17366 266.2
[M+H-H2O]+ 663.20776 255.7
[M+HCOO]- 725.20870 260.8
[M+CH3COO]- 739.22435 264.1
[M+Na-2H]- 701.18517 273.7
[M]+ 680.20995 268.9
[M]- 680.21105 268.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.