CID 21156088

Dtxsid30888297

Structural Information

Molecular Formula
C42H38N8O3
SMILES
CC1=C(C=CC(=C1)C(C2=CC=C(C=C2)OC)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C)C)N=NC6C(=NN(C6=O)C7=CC=CC=C7)C
InChI
InChI=1S/C42H38N8O3/c1-26-24-31(18-22-36(26)43-45-39-28(3)47-49(41(39)51)33-12-8-6-9-13-33)38(30-16-20-35(53-5)21-17-30)32-19-23-37(27(2)25-32)44-46-40-29(4)48-50(42(40)52)34-14-10-7-11-15-34/h6-25,38-40H,1-5H3
InChIKey
NPTGYBZDUUJFGS-UHFFFAOYSA-N
Compound name
4-[[4-[(4-methoxyphenyl)-[3-methyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]methyl]-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

702.3067 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.31398 269.8
[M+Na]+ 725.29592 273.9
[M-H]- 701.29942 291.4
[M+NH4]+ 720.34052 265.8
[M+K]+ 741.26986 266.9
[M+H-H2O]+ 685.30396 251.9
[M+HCOO]- 747.30490 291.8
[M+CH3COO]- 761.32055 274.2
[M+Na-2H]- 723.28137 263.5
[M]+ 702.30615 274.0
[M]- 702.30725 274.0
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.