CID 5316301

Daphnetin-8-glucoside

Structural Information

Molecular Formula
C15H16O9
SMILES
C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1
InChIKey
MMPBHSBVPREJQC-GCJOFGIHSA-N
Compound name
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

340.07944 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08672 173.0
[M+Na]+ 363.06866 184.0
[M+NH4]+ 358.11326 177.0
[M+K]+ 379.04260 182.5
[M-H]- 339.07216 175.5
[M+Na-2H]- 361.05411 173.4
[M]+ 340.07889 174.9
[M]- 340.07999 174.9
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