CID 78430

4702-65-2

Structural Information

Molecular Formula
C21H16N2O5
SMILES
CC1=C(C=CC(=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N)O
InChI
InChI=1S/C21H16N2O5/c1-8-6-9(2-4-13(8)24)10-7-12(23)16-18(19(10)26)21(28)15-11(22)3-5-14(25)17(15)20(16)27/h2-7,24-26H,22-23H2,1H3
InChIKey
WSZULUJFSWLUAF-UHFFFAOYSA-N
Compound name
4,8-diamino-1,5-dihydroxy-2-(4-hydroxy-3-methylphenyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 188.8
[M+Na]+ 399.09515 199.3
[M-H]- 375.09865 194.2
[M+NH4]+ 394.13975 200.5
[M+K]+ 415.06909 193.7
[M+H-H2O]+ 359.10319 180.9
[M+HCOO]- 421.10413 205.5
[M+CH3COO]- 435.11978 224.8
[M+Na-2H]- 397.08060 189.2
[M]+ 376.10538 187.7
[M]- 376.10648 187.7
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