CID 66496

9,10-anthracenedione, 1-[(7-oxo-7h-benz[de]anthracen-3-yl)amino]-

Structural Information

Molecular Formula
C31H17NO3
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)NC5=CC=CC6=C5C(=O)C7=CC=CC=C7C6=O)C=CC=C4C2=O
InChI
InChI=1S/C31H17NO3/c33-29-19-8-2-1-7-17(19)18-15-16-25(22-11-5-12-23(29)27(18)22)32-26-14-6-13-24-28(26)31(35)21-10-4-3-9-20(21)30(24)34/h1-16,32H
InChIKey
IYIHHRQMVJYLAX-UHFFFAOYSA-N
Compound name
1-[(7-oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

451.12085 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12813 205.7
[M+Na]+ 474.11007 213.9
[M-H]- 450.11357 215.1
[M+NH4]+ 469.15467 217.7
[M+K]+ 490.08401 205.7
[M+H-H2O]+ 434.11811 191.9
[M+HCOO]- 496.11905 219.8
[M+CH3COO]- 510.13470 213.6
[M+Na-2H]- 472.09552 211.8
[M]+ 451.12030 205.8
[M]- 451.12140 205.8
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