CID 161598

28279-36-9

Structural Information

Molecular Formula
C41H43Cl3N6O5
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3N=NC4=CC=C(C=C4)OC)C5=C(C=C(C=C5Cl)Cl)Cl)C(C)(C)CC
InChI
InChI=1S/C41H43Cl3N6O5/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)45-28-12-10-11-24(19-28)38(52)46-37-35(48-47-27-14-16-29(54-7)17-15-27)39(53)50(49-37)36-31(43)21-26(42)22-32(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)
InChIKey
GKFRFXGNFWGAEB-UHFFFAOYSA-N
Compound name
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

804.236 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.24328 292.2
[M+Na]+ 827.22522 304.5
[M+NH4]+ 822.26982 294.0
[M+K]+ 843.19916 297.4
[M-H]- 803.22872 299.9
[M+Na-2H]- 825.21067 298.8
[M]+ 804.23545 296.9
[M]- 804.23655 296.9
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

patents stripe