CID 5490064

Avicularin

Structural Information

Molecular Formula
C20H18O11
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
InChI
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
InChIKey
BDCDNTVZSILEOY-UXYNSRGZSA-N
Compound name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

81
References

878
Patents

434.0849 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09218 194.3
[M+Na]+ 457.07412 202.0
[M-H]- 433.07762 199.4
[M+NH4]+ 452.11872 199.5
[M+K]+ 473.04806 201.6
[M+H-H2O]+ 417.08216 187.3
[M+HCOO]- 479.08310 204.4
[M+CH3COO]- 493.09875 219.5
[M+Na-2H]- 455.05957 193.2
[M]+ 434.08435 198.0
[M]- 434.08545 198.0
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.