CID 136795455

92771-56-7

Structural Information

Molecular Formula
C51H63Cl4N7O4
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)N=C3C(C(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl)N=NC5=CC=C(C=C5)NC(=O)C(C)(C)C
InChI
InChI=1S/C51H63Cl4N7O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-34-22-20-23-39(30-34)66-44(7-2)48(63)56-38-28-29-40(53)43(33-38)58-47-45(49(64)62(61-47)46-41(54)31-35(52)32-42(46)55)60-59-37-26-24-36(25-27-37)57-50(65)51(3,4)5/h20,22-33,44-45H,6-19,21H2,1-5H3,(H,56,63)(H,57,65)(H,58,61)
InChIKey
ANTMWDHEHVXODC-UHFFFAOYSA-N
Compound name
N-[4-[[3-[2-chloro-5-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.36957 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.37685 327.9
[M+Na]+ 1000.3588 325.2
[M-H]- 976.36229 336.6
[M+NH4]+ 995.40339 317.2
[M+K]+ 1016.3327 319.4
[M+H-H2O]+ 960.36683 313.4
[M+HCOO]- 1022.3678 324.0
[M+CH3COO]- 1036.3834 329.9
[M+Na-2H]- 998.34424 315.4
[M]+ 977.36902 338.8
[M]- 977.37012 338.8
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.