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 196.2
[M+Na]+ 424.23190 197.4
[M-H]- 400.23540 201.5
[M+NH4]+ 419.27650 204.4
[M+K]+ 440.20584 194.3
[M+H-H2O]+ 384.23994 184.2
[M+HCOO]- 446.24088 207.0
[M+CH3COO]- 460.25653 202.2
[M+Na-2H]- 422.21735 192.6
[M]+ 401.24213 190.0
[M]- 401.24323 190.1
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.