CID 170835704

3''-oxo-orientin

Structural Information

Molecular Formula
C21H18O11
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17,19,21-26,28,30H,6H2/t14-,17-,19-,21+/m1/s1
InChIKey
PSJJCBOFYLERKW-QTRJSKNGSA-N
Compound name
8-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0849 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.092176 201.5
[M+Na]+ 469.074118 209.2
[M-H]- 445.077624 206.2
[M+NH4]+ 464.118723 204.3
[M+K]+ 485.048058 208.7
[M+H-H2O]+ 429.082160 192.5
[M+HCOO]- 491.083101 209.1
[M+CH3COO]- 505.098751 224.9
[M+Na-2H]- 467.059566 200.3
[M]+ 446.08435142 203.2
[M]- 446.08544858 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.