CID 136138862

Dtxsid00888587

Structural Information

Molecular Formula
C42H30N6O6
SMILES
CCN1C(=O)C2=CC=CC3=C2C(=CC(=C3O)N=NC4=CC=C(C=C4)C=CC5=CC=C(C=C5)N=NC6=C(C7=C8C(=CC=C7)C(=O)N(C(=O)C8=C6)CC)O)C1=O
InChI
InChI=1S/C42H30N6O6/c1-3-47-39(51)29-9-5-7-27-35(29)31(41(47)53)21-33(37(27)49)45-43-25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)44-46-34-22-32-36-28(38(34)50)8-6-10-30(36)40(52)48(4-2)42(32)54/h5-22,49-50H,3-4H2,1-2H3
InChIKey
OAUBILXCQMMLRO-UHFFFAOYSA-N
Compound name
2-ethyl-5-[[4-[2-[4-[(2-ethyl-6-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl)diazenyl]phenyl]ethenyl]phenyl]diazenyl]-6-hydroxybenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.22266 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.22994 274.2
[M+Na]+ 737.21188 279.0
[M-H]- 713.21538 286.5
[M+NH4]+ 732.25648 271.6
[M+K]+ 753.18582 273.9
[M+H-H2O]+ 697.21992 254.5
[M+HCOO]- 759.22086 288.0
[M+CH3COO]- 773.23651 276.4
[M+Na-2H]- 735.19733 276.4
[M]+ 714.22211 279.2
[M]- 714.22321 279.2
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.