CID 57355570

89923-46-6

Structural Information

Molecular Formula
C45H28N8O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=NC(=NC(=N4)N)NC5=C6C(=C(C=C5)NC(=O)C7=CC=CC=C7)C(=O)C8=CC=CC=C8C6=O)C(=O)C9=CC=CC=C9C3=O
InChI
InChI=1S/C45H28N8O6/c46-43-51-44(49-31-21-19-29(47-41(58)23-11-3-1-4-12-23)33-35(31)39(56)27-17-9-7-15-25(27)37(33)54)53-45(52-43)50-32-22-20-30(48-42(59)24-13-5-2-6-14-24)34-36(32)40(57)28-18-10-8-16-26(28)38(34)55/h1-22H,(H,47,58)(H,48,59)(H4,46,49,50,51,52,53)
InChIKey
ODWPLMDIBUMCHK-UHFFFAOYSA-N
Compound name
N-[4-[[4-amino-6-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-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

776.2132 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.22048 267.5
[M+Na]+ 799.20242 273.1
[M+NH4]+ 794.24702 272.1
[M+K]+ 815.17636 273.2
[M-H]- 775.20592 268.2
[M+Na-2H]- 797.18787 286.2
[M]+ 776.21265 270.8
[M]- 776.21375 270.8
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.