CID 171464

Benzamide, 3-(((2,4-bis(1,1-dimethylpropyl)phenoxy)acetyl)amino)-n-(4,5-dihydro-4-((methoxyphenyl)azo)-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)-

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=CC=C4OC)C5=C(C=C(C=C5Cl)Cl)Cl)C(C)(C)CC
InChI
InChI=1S/C41H43Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)
InChIKey
NFEPASHQYDHYMK-UHFFFAOYSA-N
Compound name
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(2-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

0
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 292.6
[M+Na]+ 827.22522 295.9
[M-H]- 803.22872 306.1
[M+NH4]+ 822.26982 288.2
[M+K]+ 843.19916 291.8
[M+H-H2O]+ 787.23326 279.1
[M+HCOO]- 849.23420 296.2
[M+CH3COO]- 863.24985 304.0
[M+Na-2H]- 825.21067 287.1
[M]+ 804.23545 304.5
[M]- 804.23655 304.5
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.