CID 135871120

3,3'-biflaviolin

Structural Information

Molecular Formula

C₂₀H₁₀O₁₀

SMILES

C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)O)O)O

InChI

InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,27-28H

InChIKey

HLLYQNIOBPIXKP-UHFFFAOYSA-N

Compound name

4,5,7-trihydroxy-3-(1,6,8-trihydroxy-3,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 410.0274 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	411.034676	186.8
[M+Na]+	433.016618	197.4
[M-H]-	409.020124	189.6
[M+NH4]+	428.061223	195.7
[M+K]+	448.990558	194.1
[M+H-H2O]+	393.024660	179.5
[M+HCOO]-	455.025601	197.8
[M+CH3COO]-	469.041251	221.3
[M+Na-2H]-	431.002066	186.6
[M]+	410.02685142	188.7
[M]-	410.02794858	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe