CID 171776

Component 3p-7

Structural Information

Molecular Formula
C36H44N4O4
SMILES
CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=O)C2)C3=CC=CC=C3)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H44N4O4/c1-8-29(44-30-20-19-25(35(4,5)9-2)22-28(30)36(6,7)10-3)34(43)37-26-16-14-15-24(21-26)33(42)38-31-23-32(41)40(39-31)27-17-12-11-13-18-27/h11-22,29H,8-10,23H2,1-7H3,(H,37,43)(H,38,39,42)
InChIKey
NMEKRRUJMQTWBS-UHFFFAOYSA-N
Compound name
3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.33624 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.34352 248.5
[M+Na]+ 619.32546 248.7
[M-H]- 595.32896 257.9
[M+NH4]+ 614.37006 248.8
[M+K]+ 635.29940 244.4
[M+H-H2O]+ 579.33350 236.6
[M+HCOO]- 641.33444 261.4
[M+CH3COO]- 655.35009 267.4
[M+Na-2H]- 617.31091 244.6
[M]+ 596.33569 251.0
[M]- 596.33679 251.0
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.