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]+ 345.11934 178.2
[M+Na]+ 367.10128 190.5
[M+NH4]+ 362.14588 181.9
[M+K]+ 383.07522 188.1
[M-H]- 343.10478 175.9
[M+Na-2H]- 365.08673 180.3
[M]+ 344.11151 178.9
[M]- 344.11261 178.9
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.