CID 91809137

Einecs 280-579-6

Structural Information

Molecular Formula
C44H28N6O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(C(=C2)/C=N/N=C/C5=CC(=C6C(=O)C7=CC=CC=C7C(=O)C6=C5N)NC(=O)C8=CC=CC=C8)N
InChI
InChI=1S/C44H28N6O6/c45-37-25(19-31(49-43(55)23-11-3-1-4-12-23)33-35(37)41(53)29-17-9-7-15-27(29)39(33)51)21-47-48-22-26-20-32(50-44(56)24-13-5-2-6-14-24)34-36(38(26)46)42(54)30-18-10-8-16-28(30)40(34)52/h1-22H,45-46H2,(H,49,55)(H,50,56)/b47-21+,48-22+
InChIKey
DYBROZKIBIAOPI-RPLGEVEGSA-N
Compound name
N-[4-amino-3-[(E)-[(E)-(1-amino-4-benzamido-9,10-dioxoanthracen-2-yl)methylidenehydrazinylidene]methyl]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.20703 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.21431 262.1
[M+Na]+ 759.19625 271.1
[M-H]- 735.19975 263.9
[M+NH4]+ 754.24085 267.5
[M+K]+ 775.17019 264.1
[M+H-H2O]+ 719.20429 247.2
[M+HCOO]- 781.20523 268.6
[M+CH3COO]- 795.22088 271.5
[M+Na-2H]- 757.18170 291.8
[M]+ 736.20648 303.4
[M]- 736.20758 303.4
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

No patent data available for this compound.