CID 54683633

Schembl4323938

Structural Information

Molecular Formula
C25H23ClN2O4
SMILES
CC(C)(C1=CC=CC=C1)C(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H23ClN2O4/c1-25(2,17-8-4-3-5-9-17)23(31)19-15-27-11-12-28(14-16-7-6-10-18(26)13-16)24(32)20(27)22(30)21(19)29/h3-10,13,15,30H,11-12,14H2,1-2H3
InChIKey
OTZWWMWCCPDIIH-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(2-methyl-2-phenylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

450.13464 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14192 207.9
[M+Na]+ 473.12386 215.9
[M-H]- 449.12736 214.3
[M+NH4]+ 468.16846 214.8
[M+K]+ 489.09780 208.7
[M+H-H2O]+ 433.13190 197.2
[M+HCOO]- 495.13284 216.1
[M+CH3COO]- 509.14849 230.6
[M+Na-2H]- 471.10931 208.5
[M]+ 450.13409 210.1
[M]- 450.13519 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.