CID 11970601

73097-95-7

Structural Information

Molecular Formula
C38H21ClN6O5
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=NC(=NC(=N5)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O)Cl
InChI
InChI=1S/C38H21ClN6O5/c39-36-43-37(41-26-17-6-13-22-28(26)32(47)21-12-5-4-11-20(21)31(22)46)45-38(44-36)42-27-18-8-15-24-30(27)34(49)23-14-7-16-25(29(23)33(24)48)40-35(50)19-9-2-1-3-10-19/h1-18H,(H,40,50)(H2,41,42,43,44,45)
InChIKey
KLZXJKYQYQZHKA-UHFFFAOYSA-N
Compound name
N-[5-[[4-chloro-6-[(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

676.1262 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.13348 252.2
[M+Na]+ 699.11542 258.5
[M-H]- 675.11892 262.5
[M+NH4]+ 694.16002 249.2
[M+K]+ 715.08936 251.2
[M+H-H2O]+ 659.12346 234.6
[M+HCOO]- 721.12440 259.2
[M+CH3COO]- 735.14005 254.9
[M+Na-2H]- 697.10087 256.7
[M]+ 676.12565 254.1
[M]- 676.12675 254.1
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.