CID 134816780

3,5,7-trihydroxy-2-[4-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-phenyl]chromen-4-one

Structural Information

Molecular Formula
C20H18O12
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)O)O)O
InChI
InChI=1S/C20H18O12/c21-7-4-9(23)12-11(5-7)30-18(15(26)13(12)24)6-1-2-8(22)10(3-6)31-20-17(28)14(25)16(27)19(29)32-20/h1-5,14,16-17,19-23,25-29H/t14-,16+,17+,19+,20+/m0/s1
InChIKey
PKOAGVNFYFXNCE-UXANRKEVSA-N
Compound name
3,5,7-trihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.07983 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08711 200.4
[M+Na]+ 473.06905 207.3
[M-H]- 449.07255 203.9
[M+NH4]+ 468.11365 202.3
[M+K]+ 489.04299 208.0
[M+H-H2O]+ 433.07709 191.2
[M+HCOO]- 495.07803 206.7
[M+CH3COO]- 509.09368 223.8
[M+Na-2H]- 471.05450 199.6
[M]+ 450.07928 202.3
[M]- 450.08038 202.3
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

No patent data available for this compound.