CID 78387793

Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16h)-trione,3-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-

Structural Information

Molecular Formula
C45H22N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3C(=CC=C4C3=NC5=CC=C6C7=C(C=C(C=C7)NC8=CC=CC9=C8C(=O)C1=CC=CC=C1C9=O)C(=O)C1=C6C5=C4C=C1)C2=O
InChI
InChI=1S/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,39,46H
InChIKey
ZCCPUGMKKAXKDI-UHFFFAOYSA-N
Compound name
24-[(9,10-dioxoanthracen-1-yl)amino]-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2,4,7,9,11,15,17,19,21(26),22,24,28(32),29-tetradecaene-6,13,27-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.1529 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.16018 245.4
[M+Na]+ 693.14212 249.4
[M-H]- 669.14562 253.1
[M+NH4]+ 688.18672 247.8
[M+K]+ 709.11606 242.6
[M+H-H2O]+ 653.15016 222.4
[M+HCOO]- 715.15110 247.1
[M+CH3COO]- 729.16675 246.4
[M+Na-2H]- 691.12757 248.8
[M]+ 670.15235 244.7
[M]- 670.15345 244.7
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

No patent data available for this compound.