CID 171775

Component 3p-10m

Structural Information

Molecular Formula
C43H50N6O5
SMILES
CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=O)C2N=NC3=CC=C(C=C3)OC)C4=CC=CC=C4)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C43H50N6O5/c1-9-35(54-36-25-20-29(42(4,5)10-2)27-34(36)43(6,7)11-3)40(51)44-31-17-15-16-28(26-31)39(50)45-38-37(47-46-30-21-23-33(53-8)24-22-30)41(52)49(48-38)32-18-13-12-14-19-32/h12-27,35,37H,9-11H2,1-8H3,(H,44,51)(H,45,48,50)
InChIKey
NTROVMLWVSIHOJ-UHFFFAOYSA-N
Compound name
3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.3843 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.39158 277.2
[M+Na]+ 753.37352 275.3
[M-H]- 729.37702 291.5
[M+NH4]+ 748.41812 272.0
[M+K]+ 769.34746 272.9
[M+H-H2O]+ 713.38156 262.3
[M+HCOO]- 775.38250 293.4
[M+CH3COO]- 789.39815 300.1
[M+Na-2H]- 751.35897 274.4
[M]+ 730.38375 282.3
[M]- 730.38485 282.3
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.