CID 5489074

1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[3-acetyl-4-aminoanthraquinone]

Structural Information

Molecular Formula
C41H27N7O6
SMILES
CC(=O)C1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)NC4=NC(=NC(=N4)C5=CC=CC=C5)NC6=C7C(=C(C(=C6)C(=O)C)N)C(=O)C8=CC=CC=C8C7=O
InChI
InChI=1S/C41H27N7O6/c1-18(49)25-16-27(29-31(33(25)42)37(53)23-14-8-6-12-21(23)35(29)51)44-40-46-39(20-10-4-3-5-11-20)47-41(48-40)45-28-17-26(19(2)50)34(43)32-30(28)36(52)22-13-7-9-15-24(22)38(32)54/h3-17H,42-43H2,1-2H3,(H2,44,45,46,47,48)
InChIKey
QHUKBYLVVVMGRT-UHFFFAOYSA-N
Compound name
2-acetyl-4-[[4-[(3-acetyl-4-amino-9,10-dioxoanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]amino]-1-aminoanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

713.2023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.20958 249.0
[M+Na]+ 736.19152 258.3
[M-H]- 712.19502 246.5
[M+NH4]+ 731.23612 252.9
[M+K]+ 752.16546 246.2
[M+H-H2O]+ 696.19956 231.7
[M+HCOO]- 758.20050 254.3
[M+CH3COO]- 772.21615 257.6
[M+Na-2H]- 734.17697 269.6
[M]+ 713.20175 286.0
[M]- 713.20285 286.0
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.