CID 91819982

Hispidol-4'-o-beta-d-glucoside

Structural Information

Molecular Formula
C21H20O9
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-4-1-10(2-5-12)7-15-17(24)13-6-3-11(23)8-14(13)29-15/h1-8,16,18-23,25-27H,9H2/b15-7-/t16-,18-,19+,20-,21-/m1/s1
InChIKey
TZOWYMKOGOEJDC-MTUHIDJDSA-N
Compound name
(2Z)-6-hydroxy-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

416.11072 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 195.0
[M+Na]+ 439.09994 205.1
[M+NH4]+ 434.14454 198.6
[M+K]+ 455.07388 204.5
[M-H]- 415.10344 198.9
[M+Na-2H]- 437.08539 194.9
[M]+ 416.11017 197.1
[M]- 416.11127 197.1
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

No patent data available for this compound.