CID 15428768

Chembl27165

Structural Information

Molecular Formula
C24H26N4O2
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H26N4O2/c1-30-21-9-7-17(8-10-21)15-20-16-22(27-24(25)26-20)18-11-13-28(14-12-18)23(29)19-5-3-2-4-6-19/h2-10,16,18H,11-15H2,1H3,(H2,25,26,27)
InChIKey
FKFHTWUPQQIISS-UHFFFAOYSA-N
Compound name
[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

402.20557 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21285 200.8
[M+Na]+ 425.19479 204.9
[M-H]- 401.19829 207.8
[M+NH4]+ 420.23939 205.6
[M+K]+ 441.16873 198.0
[M+H-H2O]+ 385.20283 187.1
[M+HCOO]- 447.20377 215.5
[M+CH3COO]- 461.21942 207.4
[M+Na-2H]- 423.18024 201.1
[M]+ 402.20502 196.1
[M]- 402.20612 196.1
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

patents stripe