CID 110936

6883-91-6

Structural Information

Molecular Formula
C36H34N8O4
SMILES
CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)C)C)OC)OC
InChI
InChI=1S/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,33-34H,1-6H3
InChIKey
CMBVJWXIWKNGIL-UHFFFAOYSA-N
Compound name
4-[[2-methoxy-4-[3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

642.2703 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27758 260.3
[M+Na]+ 665.25952 275.5
[M+NH4]+ 660.30412 263.5
[M+K]+ 681.23346 270.4
[M-H]- 641.26302 272.3
[M+Na-2H]- 663.24497 270.9
[M]+ 642.26975 265.7
[M]- 642.27085 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

patents stripe