CID 72005

Metrenperone

Structural Information

Molecular Formula
C24H26FN3O2
SMILES
CC1=CN2C(=NC(=C(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C)C=C1
InChI
InChI=1S/C24H26FN3O2/c1-16-3-8-22-26-17(2)21(24(30)28(22)15-16)11-14-27-12-9-19(10-13-27)23(29)18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3
InChIKey
AXQRPYKSPHUOGZ-UHFFFAOYSA-N
Compound name
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

100
Patents

407.2009 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.208176 203.0
[M+Na]+ 430.190118 210.0
[M-H]- 406.193624 207.4
[M+NH4]+ 425.234723 210.0
[M+K]+ 446.164058 202.4
[M+H-H2O]+ 390.198160 189.3
[M+HCOO]- 452.199101 214.6
[M+CH3COO]- 466.214751 210.0
[M+Na-2H]- 428.175566 201.7
[M]+ 407.20035142 200.4
[M]- 407.20144858 200.4
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