CID 3084546

31598-52-4

Structural Information

Molecular Formula
C36H41Cl3N4O4
SMILES
CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)Cl)Cl)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H41Cl3N4O4/c1-8-28(47-29-15-14-22(35(4,5)9-2)17-25(29)36(6,7)10-3)34(46)40-24-13-11-12-21(16-24)33(45)41-30-20-31(44)43(42-30)32-26(38)18-23(37)19-27(32)39/h11-19,28H,8-10,20H2,1-7H3,(H,40,46)(H,41,42,45)
InChIKey
YRDPBPLUAPBDQV-UHFFFAOYSA-N
Compound name
3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

698.21936 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.22664 268.5
[M+Na]+ 721.20858 280.1
[M+NH4]+ 716.25318 271.0
[M+K]+ 737.18252 274.3
[M-H]- 697.21208 272.7
[M+Na-2H]- 719.19403 272.9
[M]+ 698.21881 272.1
[M]- 698.21991 272.1
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