CID 20826

4702-64-1

Structural Information

Molecular Formula
C21H16N2O5
SMILES
COC1=CC=C(C=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N
InChI
InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3
InChIKey
OVPZEFAFTQSEJB-UHFFFAOYSA-N
Compound name
4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

30
Patents

376.10593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.113206 187.7
[M+Na]+ 399.095148 197.8
[M-H]- 375.098654 194.1
[M+NH4]+ 394.139753 199.8
[M+K]+ 415.069088 192.6
[M+H-H2O]+ 359.103190 179.2
[M+HCOO]- 421.104131 206.0
[M+CH3COO]- 435.119781 225.2
[M+Na-2H]- 397.080596 189.3
[M]+ 376.10538142 187.8
[M]- 376.10647858 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe