CID 91820331

Qve 4'-o-beta-d-glucoside

Structural Information

Molecular Formula
C21H20O10
SMILES
C1=CC(=CC=C1O/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/C21H20O10/c22-8-15-18(25)19(26)20(27)21(31-15)29-12-4-2-11(3-5-12)28-9-16-17(24)13-6-1-10(23)7-14(13)30-16/h1-7,9,15,18-23,25-27H,8H2/b16-9-/t15-,18-,19+,20-,21-/m1/s1
InChIKey
OIZZVOLGZMHZEV-AXJSTMCESA-N
Compound name
(2Z)-6-hydroxy-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methylidene]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

432.10565 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 194.6
[M+Na]+ 455.09487 200.2
[M-H]- 431.09837 200.7
[M+NH4]+ 450.13947 200.7
[M+K]+ 471.06881 199.2
[M+H-H2O]+ 415.10291 187.5
[M+HCOO]- 477.10385 205.0
[M+CH3COO]- 491.11950 219.4
[M+Na-2H]- 453.08032 193.4
[M]+ 432.10510 196.2
[M]- 432.10620 196.2
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.