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]+ 401.181956 195.3
[M+Na]+ 423.163898 200.2
[M-H]- 399.167404 198.9
[M+NH4]+ 418.208503 199.7
[M+K]+ 439.137838 197.0
[M+H-H2O]+ 383.171940 182.5
[M+HCOO]- 445.172881 208.2
[M+CH3COO]- 459.188531 222.6
[M+Na-2H]- 421.149346 195.0
[M]+ 400.17413142 197.2
[M]- 400.17522858 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.