CID 135754228

Einecs 269-480-9

Structural Information

Molecular Formula
C37H46Cl4N4O3
SMILES
CC(C)CCCCCCCCC/C=C/CCCCC1CC(=O)N(C1=O)C2=CC(=C(C=C2)Cl)N=C3CC(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl
InChI
InChI=1S/C37H46Cl4N4O3/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-20-34(46)44(37(26)48)28-18-19-29(39)32(23-28)42-33-24-35(47)45(43-33)36-30(40)21-27(38)22-31(36)41/h7,9,18-19,21-23,25-26H,3-6,8,10-17,20,24H2,1-2H3,(H,42,43)/b9-7+
InChIKey
GESORPIYJRUBLK-VQHVLOKHSA-N
Compound name
1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.2324 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.23968 271.0
[M+Na]+ 757.22162 281.6
[M+NH4]+ 752.26622 273.3
[M+K]+ 773.19556 273.7
[M-H]- 733.22512 273.6
[M+Na-2H]- 755.20707 271.2
[M]+ 734.23185 273.9
[M]- 734.23295 273.9
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.