CID 5316606

Desoxyrhaponticin

Structural Information

Molecular Formula
C21H24O8
SMILES
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
MFMQRDLLSRLUJY-DXKBKAGUSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

366
Patents

404.14713 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 195.8
[M+Na]+ 427.13635 206.7
[M+NH4]+ 422.18095 199.4
[M+K]+ 443.11029 203.0
[M-H]- 403.13985 198.9
[M+Na-2H]- 425.12180 198.3
[M]+ 404.14658 197.8
[M]- 404.14768 197.8
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