CID 3056770

Podophyllotoxin-anisyliden-glucosid [german]

Structural Information

Molecular Formula
C36H38O14
SMILES
COC1=CC=C(C=C1)C2OCC3C(O2)[C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]5COC(=O)[C@@H]5[C@@H](C6=CC7=C(C=C46)OCO7)C8=CC(=C(C(=C8)OC)OC)OC)O)O
InChI
InChI=1S/C36H38O14/c1-40-18-7-5-16(6-8-18)35-45-14-26-33(50-35)29(37)30(38)36(48-26)49-31-20-12-23-22(46-15-47-23)11-19(20)27(28-21(31)13-44-34(28)39)17-9-24(41-2)32(43-4)25(10-17)42-3/h5-12,21,26-31,33,35-38H,13-15H2,1-4H3/t21-,26?,27+,28-,29+,30+,31-,33?,35?,36-/m0/s1
InChIKey
NMHHRLKYMHQKRZ-BDAHMYBWSA-N
Compound name
(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(4-methoxyphenyl)-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

694.22614 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.23342 260.8
[M+Na]+ 717.21536 262.4
[M-H]- 693.21886 258.4
[M+NH4]+ 712.25996 262.8
[M+K]+ 733.18930 268.9
[M+H-H2O]+ 677.22340 258.9
[M+HCOO]- 739.22434 264.1
[M+CH3COO]- 753.23999 267.4
[M+Na-2H]- 715.20081 277.0
[M]+ 694.22559 272.3
[M]- 694.22669 272.3
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.