CID 81541

7098-08-0

Structural Information

Molecular Formula

C₂₀H₁₄N₂O₅

SMILES

C1=CC(=CC=C1C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N)O

InChI

InChI=1S/C20H14N2O5/c21-11-5-6-13(24)16-14(11)20(27)17-15(19(16)26)12(22)7-10(18(17)25)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2

InChIKey

MOLVDYADKVCUCB-UHFFFAOYSA-N

Compound name

4,8-diamino-1,5-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 32
Patents: 362.09027 Da
Monoisotopic Mass: 3.2
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]+	363.097546	183.2
[M+Na]+	385.079488	193.4
[M-H]-	361.082994	188.5
[M+NH4]+	380.124093	195.3
[M+K]+	401.053428	187.7
[M+H-H2O]+	345.087530	175.3
[M+HCOO]-	407.088471	200.4
[M+CH3COO]-	421.104121	193.0
[M+Na-2H]-	383.064936	185.0
[M]+	362.08972142	181.4
[M]-	362.09081858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe