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]+ 426.213576 201.1
[M+Na]+ 448.195518 201.9
[M-H]- 424.199024 205.2
[M+NH4]+ 443.240123 204.8
[M+K]+ 464.169458 198.1
[M+H-H2O]+ 408.203560 188.4
[M+HCOO]- 470.204501 216.1
[M+CH3COO]- 484.220151 229.7
[M+Na-2H]- 446.180966 201.7
[M]+ 425.20575142 198.2
[M]- 425.20684858 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.