CID 5491054

Einecs 276-435-7

Structural Information

Molecular Formula
C49H26N4O5
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC4=CC5=C(C=C4C(=N3)NC6=C7C(=C8C(=C6)C(=O)C9=CC=CC=C9N8)C(=O)C1=CC=CC=C1C7=O)C(=O)C1=CC=CC=C1C5=O
InChI
InChI=1S/C49H26N4O5/c54-43-28-12-4-5-13-29(28)44(55)34-23-38-35(22-33(34)43)49(53-48(51-38)27-20-18-26(19-21-27)25-10-2-1-3-11-25)52-39-24-36-42(50-37-17-9-8-16-32(37)45(36)56)41-40(39)46(57)30-14-6-7-15-31(30)47(41)58/h1-24H,(H,50,56)(H,51,52,53)
InChIKey
FBEWHMXYGYWSOC-UHFFFAOYSA-N
Compound name
6-[[6,11-dioxo-2-(4-phenylphenyl)naphtho[2,3-g]quinazolin-4-yl]amino]-13H-naphtho[2,3-c]acridine-5,8,14-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.1903 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.19758 268.6
[M+Na]+ 773.17952 273.3
[M-H]- 749.18302 278.2
[M+NH4]+ 768.22412 262.6
[M+K]+ 789.15346 264.9
[M+H-H2O]+ 733.18756 244.5
[M+HCOO]- 795.18850 270.6
[M+CH3COO]- 809.20415 267.8
[M+Na-2H]- 771.16497 270.9
[M]+ 750.18975 265.7
[M]- 750.19085 265.7
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.