CID 54683465

Schembl14129894

Structural Information

Molecular Formula
C20H18ClN3O5
SMILES
C1CN(CC1O)C(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H18ClN3O5/c21-13-3-1-2-12(8-13)9-24-7-6-22-11-15(17(26)18(27)16(22)20(24)29)19(28)23-5-4-14(25)10-23/h1-3,6-8,11,14,25,27H,4-5,9-10H2
InChIKey
ODXKHVZFDJKXGW-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(3-hydroxypyrrolidine-1-carbonyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

415.0935 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10078 194.4
[M+Na]+ 438.08272 204.4
[M-H]- 414.08622 199.6
[M+NH4]+ 433.12732 203.0
[M+K]+ 454.05666 197.4
[M+H-H2O]+ 398.09076 184.9
[M+HCOO]- 460.09170 204.2
[M+CH3COO]- 474.10735 203.2
[M+Na-2H]- 436.06817 192.7
[M]+ 415.09295 196.8
[M]- 415.09405 196.8
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

patents stripe