CID 135871120

3,3'-biflaviolin(3-)

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

1
Patents

410.0274 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03468 186.8
[M+Na]+ 433.01662 197.4
[M-H]- 409.02012 189.6
[M+NH4]+ 428.06122 195.7
[M+K]+ 448.99056 194.1
[M+H-H2O]+ 393.02466 179.5
[M+HCOO]- 455.02560 197.8
[M+CH3COO]- 469.04125 221.3
[M+Na-2H]- 431.00207 186.6
[M]+ 410.02685 188.7
[M]- 410.02795 188.7
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

patents stripe