CID 5280704

578-74-5

Structural Information

Molecular Formula
C21H20O10
SMILES
C1=CC(=CC=C1C2=CC(=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
InChI
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
KMOUJOKENFFTPU-QNDFHXLGSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

141
References

2660
Patents

432.10565 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 198.9
[M+Na]+ 455.09487 211.2
[M+NH4]+ 450.13947 202.1
[M+K]+ 471.06881 208.9
[M-H]- 431.09837 203.4
[M+Na-2H]- 453.08032 200.2
[M]+ 432.10510 201.6
[M]- 432.10620 201.6
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