CID 5321164

Aureusidin 6-o-beta-glucoside

Structural Information

Molecular Formula
C21H20O11
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
InChIKey
AMJCTDBATIKENQ-YRDFTBLNSA-N
Compound name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

32
Patents

448.10056 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 201.2
[M+Na]+ 471.08978 209.8
[M+NH4]+ 466.13438 202.9
[M+K]+ 487.06372 211.4
[M-H]- 447.09328 203.3
[M+Na-2H]- 469.07523 198.7
[M]+ 448.10001 202.4
[M]- 448.10111 202.4
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