CID 329584

3,3'-bisjuglone

Structural Information

Molecular Formula
C20H10O6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC=C4)O
InChI
InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H
InChIKey
YSWLZVWSHJYBPI-UHFFFAOYSA-N
Compound name
8-hydroxy-2-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

346.04773 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05501 174.2
[M+Na]+ 369.03695 185.1
[M-H]- 345.04045 181.4
[M+NH4]+ 364.08155 188.2
[M+K]+ 385.01089 179.9
[M+H-H2O]+ 329.04499 166.2
[M+HCOO]- 391.04593 191.4
[M+CH3COO]- 405.06158 212.1
[M+Na-2H]- 367.02240 177.4
[M]+ 346.04718 175.3
[M]- 346.04828 175.3
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

patents stripe