CID 5484683

52576-59-7

Structural Information

Molecular Formula
C21H15N3O6
SMILES
COC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O6/c1-30-11-4-2-10(3-5-11)23-13-7-6-12(22)16-17(13)21(27)19-15(25)9-8-14(24(28)29)18(19)20(16)26/h2-9,23,25H,22H2,1H3
InChIKey
ZMADRZYRRIKVJV-UHFFFAOYSA-N
Compound name
1-amino-5-hydroxy-4-(4-methoxyanilino)-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

405.0961 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10338 191.3
[M+Na]+ 428.08532 205.6
[M+NH4]+ 423.12992 197.4
[M+K]+ 444.05926 201.6
[M-H]- 404.08882 197.6
[M+Na-2H]- 426.07077 196.3
[M]+ 405.09555 194.8
[M]- 405.09665 194.8
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