CID 6452148

Benzamide, n,n'-[(6-chloro-1,3,5-triazine-2,4-diyl)bis[imino(9,10-dihydro-9,10-dioxo-5,1-anthracenediyl)]]bis-

Structural Information

Molecular Formula
C45H26ClN7O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=NC(=NC(=N5)Cl)NC6=CC=CC7=C6C(=O)C8=C(C7=O)C(=CC=C8)NC(=O)C9=CC=CC=C9
InChI
InChI=1S/C45H26ClN7O6/c46-43-51-44(49-31-21-9-17-27-35(31)39(56)25-15-7-19-29(33(25)37(27)54)47-41(58)23-11-3-1-4-12-23)53-45(52-43)50-32-22-10-18-28-36(32)40(57)26-16-8-20-30(34(26)38(28)55)48-42(59)24-13-5-2-6-14-24/h1-22H,(H,47,58)(H,48,59)(H2,49,50,51,52,53)
InChIKey
ITFSHPJCGBGLHV-UHFFFAOYSA-N
Compound name
N-[5-[[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.1633 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.17058 265.5
[M+Na]+ 818.15252 268.1
[M-H]- 794.15602 277.3
[M+NH4]+ 813.19712 256.7
[M+K]+ 834.12646 263.3
[M+H-H2O]+ 778.16056 246.5
[M+HCOO]- 840.16150 271.0
[M+CH3COO]- 854.17715 265.7
[M+Na-2H]- 816.13797 260.7
[M]+ 795.16275 278.3
[M]- 795.16385 278.3
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.