CID 54705341

Schembl4315581

Structural Information

Molecular Formula
C21H22ClN3O4
SMILES
CC(C)CN(C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl)C(=O)C
InChI
InChI=1S/C21H22ClN3O4/c1-13(2)10-25(14(3)26)17-12-23-7-8-24(11-15-5-4-6-16(22)9-15)21(29)18(23)20(28)19(17)27/h4-9,12-13,28H,10-11H2,1-3H3
InChIKey
RYODBIHBQSAWHL-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-(2-methylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

415.12988 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13716 195.0
[M+Na]+ 438.11910 204.5
[M-H]- 414.12260 200.7
[M+NH4]+ 433.16370 204.6
[M+K]+ 454.09304 199.3
[M+H-H2O]+ 398.12714 185.8
[M+HCOO]- 460.12808 208.7
[M+CH3COO]- 474.14373 230.1
[M+Na-2H]- 436.10455 195.3
[M]+ 415.12933 202.0
[M]- 415.13043 202.0
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.