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]+ 451.087106 200.4
[M+Na]+ 473.069048 207.3
[M-H]- 449.072554 203.9
[M+NH4]+ 468.113653 202.3
[M+K]+ 489.042988 208.0
[M+H-H2O]+ 433.077090 191.2
[M+HCOO]- 495.078031 206.7
[M+CH3COO]- 509.093681 223.8
[M+Na-2H]- 471.054496 199.6
[M]+ 450.07928142 202.3
[M]- 450.08037858 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.