CID 459447

Alpha-(p-tert-butylphenoxy)p-{1-[p-(p-tert-butylphenoxcy)phenyl]-3-hydroxy-5-pyrazolylcarbamyl}-propionanilide

Structural Information

Molecular Formula
C39H42N4O5
SMILES
CC(C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC(=O)NN2C3=CC=C(C=C3)OC4=CC=C(C=C4)C(C)(C)C)OC5=CC=C(C=C5)C(C)(C)C
InChI
InChI=1S/C39H42N4O5/c1-25(47-31-18-10-27(11-19-31)38(2,3)4)36(45)40-29-14-8-26(9-15-29)37(46)41-34-24-35(44)42-43(34)30-16-22-33(23-17-30)48-32-20-12-28(13-21-32)39(5,6)7/h8-25H,1-7H3,(H,40,45)(H,41,46)(H,42,44)
InChIKey
QZLACQGBSPWMHL-UHFFFAOYSA-N
Compound name
N-[2-[4-(4-tert-butylphenoxy)phenyl]-5-oxo-1H-pyrazol-3-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3155 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.32278 255.9
[M+Na]+ 669.30472 256.4
[M-H]- 645.30822 267.6
[M+NH4]+ 664.34932 252.9
[M+K]+ 685.27866 252.3
[M+H-H2O]+ 629.31276 243.0
[M+HCOO]- 691.31370 268.5
[M+CH3COO]- 705.32935 272.4
[M+Na-2H]- 667.29017 253.2
[M]+ 646.31495 257.7
[M]- 646.31605 257.7
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.