CID 21156110

Dtxsid80888404

Structural Information

Molecular Formula
C41H26N6O6
SMILES
CC(=O)C1=CC2=C(C(=C1)NC3=NC(=NC(=N3)C4=CC=CC=C4)NC5=C6C(=C(C(=C5)C(=O)C)N)C(=O)C7=CC=CC=C7C6=O)C(=O)C8=CC=CC=C8C2=O
InChI
InChI=1S/C41H26N6O6/c1-19(48)22-16-28-31(36(51)24-13-7-6-12-23(24)35(28)50)29(17-22)43-40-45-39(21-10-4-3-5-11-21)46-41(47-40)44-30-18-27(20(2)49)34(42)33-32(30)37(52)25-14-8-9-15-26(25)38(33)53/h3-18H,42H2,1-2H3,(H2,43,44,45,46,47)
InChIKey
BYRFBLKPOZHRRC-UHFFFAOYSA-N
Compound name
2-acetyl-4-[[4-[(3-acetyl-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
1
Annotation Hits

0
References

0
Patents

698.1914 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.19868 268.1
[M+Na]+ 721.18062 285.3
[M+NH4]+ 716.22522 271.4
[M+K]+ 737.15456 276.1
[M-H]- 697.18412 277.6
[M+Na-2H]- 719.16607 273.4
[M]+ 698.19085 273.2
[M]- 698.19195 273.2
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.