CID 3070504

Brn 5665388

Structural Information

Molecular Formula
C22H27N5O4
SMILES
CCOC(=O)C(=O)NC1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C22H27N5O4/c1-2-31-22(30)21(29)25-18-8-6-17(7-9-18)24-20(28)10-12-26-13-15-27(16-14-26)19-5-3-4-11-23-19/h3-9,11H,2,10,12-16H2,1H3,(H,24,28)(H,25,29)
InChIKey
OIMMOCJPPYKUDT-UHFFFAOYSA-N
Compound name
ethyl 2-oxo-2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]anilino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.2063 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21358 201.1
[M+Na]+ 448.19552 201.9
[M-H]- 424.19902 205.2
[M+NH4]+ 443.24012 204.8
[M+K]+ 464.16946 198.1
[M+H-H2O]+ 408.20356 188.4
[M+HCOO]- 470.20450 216.1
[M+CH3COO]- 484.22015 229.7
[M+Na-2H]- 446.18097 201.7
[M]+ 425.20575 198.2
[M]- 425.20685 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.