CID 11282394

Aspalathin

Structural Information

Molecular Formula
C21H24O11
SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
InChIKey
VCPUQYKWJRESOC-VJXVFPJBSA-N
Compound name
3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

83
References

509
Patents

452.13187 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13915 204.6
[M+Na]+ 475.12109 212.3
[M+NH4]+ 470.16569 204.8
[M+K]+ 491.09503 213.0
[M-H]- 451.12459 204.2
[M+Na-2H]- 473.10654 202.4
[M]+ 452.13132 204.8
[M]- 452.13242 204.8
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