CID 3073307

Pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-butanoic acid, 3-(ethoxycarbonyl)-6-oxo-, sodium salt

Structural Information

Molecular Formula
C16H16N4O5
SMILES
CCOC(=O)C1=C2N=CC3=C(N2N=C1)C=CN(C3=O)CCCC(=O)O
InChI
InChI=1S/C16H16N4O5/c1-2-25-16(24)11-9-18-20-12-5-7-19(6-3-4-13(21)22)15(23)10(12)8-17-14(11)20/h5,7-9H,2-4,6H2,1H3,(H,21,22)
InChIKey
DHNWCIVZDZZWHE-UHFFFAOYSA-N
Compound name
4-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.11206 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.119336 177.8
[M+Na]+ 367.101278 188.2
[M-H]- 343.104784 177.7
[M+NH4]+ 362.145883 188.9
[M+K]+ 383.075218 184.0
[M+H-H2O]+ 327.109320 168.7
[M+HCOO]- 389.110261 194.2
[M+CH3COO]- 403.125911 209.8
[M+Na-2H]- 365.086726 181.3
[M]+ 344.11151142 185.1
[M]- 344.11260858 185.1
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.