CID 211964

23776-35-4

Structural Information

Molecular Formula
C20H24N4O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C20H24N4O5/c1-27-16-11-14(12-17(28-2)19(16)29-3)15(25)13-18(26)23-7-9-24(10-8-23)20-21-5-4-6-22-20/h4-6,11-12H,7-10,13H2,1-3H3
InChIKey
LGNZIQVPXRUBPX-UHFFFAOYSA-N
Compound name
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.17468 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18196 195.3
[M+Na]+ 423.16390 200.2
[M-H]- 399.16740 198.9
[M+NH4]+ 418.20850 199.7
[M+K]+ 439.13784 197.0
[M+H-H2O]+ 383.17194 182.5
[M+HCOO]- 445.17288 208.2
[M+CH3COO]- 459.18853 222.6
[M+Na-2H]- 421.14935 195.0
[M]+ 400.17413 197.2
[M]- 400.17523 197.2
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.