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

19
Patents

362.09027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09755 183.2
[M+Na]+ 385.07949 193.4
[M-H]- 361.08299 188.5
[M+NH4]+ 380.12409 195.3
[M+K]+ 401.05343 187.7
[M+H-H2O]+ 345.08753 175.3
[M+HCOO]- 407.08847 200.4
[M+CH3COO]- 421.10412 193.0
[M+Na-2H]- 383.06494 185.0
[M]+ 362.08972 181.4
[M]- 362.09082 181.4
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