CID 77669

4051-63-2

Structural Information

Molecular Formula
C28H16N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)C4=C5C(=C(C=C4)N)C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2
InChIKey
KNMQFBWXSICVQC-UHFFFAOYSA-N
Compound name
1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

261
Patents

444.111 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11828 206.8
[M+Na]+ 467.10022 224.2
[M+NH4]+ 462.14482 215.1
[M+K]+ 483.07416 214.2
[M-H]- 443.10372 214.7
[M+Na-2H]- 465.08567 212.3
[M]+ 444.11045 211.6
[M]- 444.11155 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe