CID 54705323

Schembl4324079

Structural Information

Molecular Formula
C22H21ClN2O6
SMILES
CC(=O)OCC(C)(C)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C22H21ClN2O6/c1-13(26)31-12-22(2,3)20(29)16-11-24-7-8-25(10-14-5-4-6-15(23)9-14)21(30)17(24)19(28)18(16)27/h4-9,11,28H,10,12H2,1-3H3
InChIKey
YHBSCDDLKVSYEK-UHFFFAOYSA-N
Compound name
[3-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2,2-dimethyl-3-oxopropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

444.10883 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11611 199.6
[M+Na]+ 467.09805 209.4
[M-H]- 443.10155 204.2
[M+NH4]+ 462.14265 207.5
[M+K]+ 483.07199 204.4
[M+H-H2O]+ 427.10609 190.9
[M+HCOO]- 489.10703 210.3
[M+CH3COO]- 503.12268 228.9
[M+Na-2H]- 465.08350 201.1
[M]+ 444.10828 208.0
[M]- 444.10938 208.0
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.