CID 118753525

Chembl3544504

Structural Information

Molecular Formula
C21H31N5O3
SMILES
C1CCC2(C1)CC(OC2=O)C(=O)NCCCCN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C21H31N5O3/c27-18(17-16-21(19(28)29-17)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,17H,1-4,6-8,11-16H2,(H,22,27)
InChIKey
LJPUGFHLKGTXEB-UHFFFAOYSA-N
Compound name
1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.24268 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24996 197.7
[M+Na]+ 424.23190 204.9
[M+NH4]+ 419.27650 203.6
[M+K]+ 440.20584 201.8
[M-H]- 400.23540 201.4
[M+Na-2H]- 422.21735 201.8
[M]+ 401.24213 199.3
[M]- 401.24323 199.3
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.