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
3
Annotation Hits

0
References

19
Patents

376.10593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11321 187.7
[M+Na]+ 399.09515 197.8
[M-H]- 375.09865 194.1
[M+NH4]+ 394.13975 199.8
[M+K]+ 415.06909 192.6
[M+H-H2O]+ 359.10319 179.2
[M+HCOO]- 421.10413 206.0
[M+CH3COO]- 435.11978 225.2
[M+Na-2H]- 397.08060 189.3
[M]+ 376.10538 187.8
[M]- 376.10648 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