CID 5318606

19833-12-6

Structural Information

Molecular Formula
C21H20O13
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
InChIKey
FOHXFLPXBUAOJM-LIBJPBHASA-N
Compound name
5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

197
Patents

480.0904 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09768 208.7
[M+Na]+ 503.07962 218.8
[M+NH4]+ 498.12422 209.1
[M+K]+ 519.05356 214.9
[M-H]- 479.08312 210.6
[M+Na-2H]- 501.06507 226.3
[M]+ 480.08985 210.1
[M]- 480.09095 210.1
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

patents stripe