CID 16132025

Einecs 256-486-1

Structural Information

Molecular Formula
C51H31N7O6
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)NC3=CC=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)NC(=O)C6=CC=CC=C6)NC7=CC=CC8=C7C(=O)C9=C(C8=O)C(=CC=C9)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C51H31N7O6/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-48(63)29-16-6-2-7-17-29)54-50-56-47(28-14-4-1-5-15-28)57-51(58-50)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-49(64)30-18-8-3-9-19-30/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)
InChIKey
LBNIKCRMTGDHFZ-UHFFFAOYSA-N
Compound name
N-[5-[[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-6-phenyl-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

837.2336 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.24088 277.6
[M+Na]+ 860.22282 283.3
[M+NH4]+ 855.26742 282.2
[M+K]+ 876.19676 284.1
[M-H]- 836.22632 278.9
[M+Na-2H]- 858.20827 296.5
[M]+ 837.23305 281.0
[M]- 837.23415 281.0
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.