CID 21156076

Dtxsid60888149

Structural Information

Molecular Formula
C42H38N8O2
SMILES
CC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=CC=C3)C)C)C(C4=CC=CC=C4)C5=CC(=C(C=C5)N=NC6C(=NN(C6=O)C7=CC=CC=C7)C)C
InChI
InChI=1S/C42H38N8O2/c1-26-25-37(44-46-40-30(5)48-50(42(40)52)34-19-13-8-14-20-34)28(3)24-35(26)38(31-15-9-6-10-16-31)32-21-22-36(27(2)23-32)43-45-39-29(4)47-49(41(39)51)33-17-11-7-12-18-33/h6-25,38-40H,1-5H3
InChIKey
XGRJBEXJWWZBMV-UHFFFAOYSA-N
Compound name
4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.31177 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.31905 268.6
[M+Na]+ 709.30099 273.3
[M-H]- 685.30449 290.2
[M+NH4]+ 704.34559 265.5
[M+K]+ 725.27493 265.2
[M+H-H2O]+ 669.30903 250.8
[M+HCOO]- 731.30997 290.6
[M+CH3COO]- 745.32562 273.2
[M+Na-2H]- 707.28644 261.9
[M]+ 686.31122 271.7
[M]- 686.31232 271.7
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.