CID 166166

71459-28-4

Structural Information

Molecular Formula
C46H29N7O6S
SMILES
CSC1=NC(=NC(=N1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)C5=CC=CC=C5)NC6=CC=CC7=C6C(=O)C8=C(C7=O)C(=CC=C8)NC(=O)C9=CC=CC=C9
InChI
InChI=1S/C46H29N7O6S/c1-60-46-52-44(49-32-22-10-18-28-36(32)40(56)26-16-8-20-30(34(26)38(28)54)47-42(58)24-12-4-2-5-13-24)51-45(53-46)50-33-23-11-19-29-37(33)41(57)27-17-9-21-31(35(27)39(29)55)48-43(59)25-14-6-3-7-15-25/h2-23H,1H3,(H,47,58)(H,48,59)(H2,49,50,51,52,53)
InChIKey
PCSLQKFKSMBVDF-UHFFFAOYSA-N
Compound name
N-[5-[[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

807.19 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.19728 265.4
[M+Na]+ 830.17922 272.2
[M-H]- 806.18272 259.9
[M+NH4]+ 825.22382 265.8
[M+K]+ 846.15316 261.6
[M+H-H2O]+ 790.18726 248.1
[M+HCOO]- 852.18820 266.9
[M+CH3COO]- 866.20385 269.8
[M+Na-2H]- 828.16467 280.6
[M]+ 807.18945 304.0
[M]- 807.19055 304.0
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.