CID 501493

Dimer of lawsone

Structural Information

Molecular Formula
C20H12O6
SMILES
C1=CC=C2C(=C1)C(=O)C(C(C2=O)O)C3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C20H12O6/c21-15-9-5-1-3-7-11(9)17(23)19(25)13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)26/h1-8,13,19,22,25H
InChIKey
GTSWLCDQVMDOAH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-hydroxy-1,4-dioxo-2,3-dihydronaphthalen-2-yl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.0634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07068 174.9
[M+Na]+ 371.05262 184.8
[M-H]- 347.05612 181.6
[M+NH4]+ 366.09722 188.8
[M+K]+ 387.02656 179.7
[M+H-H2O]+ 331.06066 167.0
[M+HCOO]- 393.06160 190.6
[M+CH3COO]- 407.07725 212.5
[M+Na-2H]- 369.03807 177.1
[M]+ 348.06285 174.6
[M]- 348.06395 174.6
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.