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]+ 402.249956 196.2
[M+Na]+ 424.231898 197.4
[M-H]- 400.235404 201.5
[M+NH4]+ 419.276503 204.4
[M+K]+ 440.205838 194.3
[M+H-H2O]+ 384.239940 184.2
[M+HCOO]- 446.240881 207.0
[M+CH3COO]- 460.256531 202.2
[M+Na-2H]- 422.217346 192.6
[M]+ 401.24213142 190.0
[M]- 401.24322858 190.0
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.