CID 6452175

9,10-anthracenedione, 1,1',1''-(1,3,5-triazine-2,4,6-triyltriimino)tris-

Structural Information

Molecular Formula
C45H24N6O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=NC(=NC(=N4)NC5=CC=CC6=C5C(=O)C7=CC=CC=C7C6=O)NC8=CC=CC9=C8C(=O)C1=CC=CC=C1C9=O
InChI
InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)
InChIKey
YPAKPLSPBIYFAD-UHFFFAOYSA-N
Compound name
1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

744.1757 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.18298 261.5
[M+Na]+ 767.16492 265.3
[M-H]- 743.16842 271.8
[M+NH4]+ 762.20952 255.4
[M+K]+ 783.13886 259.0
[M+H-H2O]+ 727.17296 239.8
[M+HCOO]- 789.17390 267.2
[M+CH3COO]- 803.18955 261.6
[M+Na-2H]- 765.15037 266.1
[M]+ 744.17515 259.3
[M]- 744.17625 259.3
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

patents stripe