CID 5281716

Isorhapontin

Structural Information

Molecular Formula
C21H24O9
SMILES
COC1=C(C=CC(=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)O
InChI
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
KLPUXMNQDCUPNO-DXKBKAGUSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

18
Patents

420.14203 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14931 198.9
[M+Na]+ 443.13125 209.1
[M+NH4]+ 438.17585 201.6
[M+K]+ 459.10519 206.5
[M-H]- 419.13475 201.1
[M+Na-2H]- 441.11670 200.1
[M]+ 420.14148 200.5
[M]- 420.14258 200.5
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