CID 135562712

68239-71-4

Structural Information

Molecular Formula
C40H50Cl4N4O3
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)N=C3CC(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl
InChI
InChI=1S/C40H50Cl4N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-28-19-17-20-31(23-28)51-36(4-2)40(50)45-30-21-22-32(42)35(26-30)46-37-27-38(49)48(47-37)39-33(43)24-29(41)25-34(39)44/h17,19-26,36H,3-16,18,27H2,1-2H3,(H,45,50)(H,46,47)
InChIKey
XICDCGUXWHQKLO-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-pentadecylphenoxy)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.2637 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.27098 285.9
[M+Na]+ 797.25292 297.4
[M+NH4]+ 792.29752 288.6
[M+K]+ 813.22686 286.7
[M-H]- 773.25642 290.5
[M+Na-2H]- 795.23837 288.3
[M]+ 774.26315 289.7
[M]- 774.26425 289.7
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.