CID 83668

13698-89-0

Structural Information

Molecular Formula
C21H16N2O5
SMILES
COC1=CC=C(C=C1)C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O
InChI
InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3
InChIKey
XDWMUDQKNPIWDS-UHFFFAOYSA-N
Compound name
1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
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 188.2
[M+Na]+ 399.09515 202.4
[M+NH4]+ 394.13975 194.6
[M+K]+ 415.06909 196.0
[M-H]- 375.09865 193.1
[M+Na-2H]- 397.08060 192.6
[M]+ 376.10538 191.5
[M]- 376.10648 191.5
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