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 177.8
[M+Na]+ 367.10128 188.2
[M-H]- 343.10478 177.7
[M+NH4]+ 362.14588 188.9
[M+K]+ 383.07522 184.0
[M+H-H2O]+ 327.10932 168.7
[M+HCOO]- 389.11026 194.2
[M+CH3COO]- 403.12591 209.8
[M+Na-2H]- 365.08673 181.3
[M]+ 344.11151 185.1
[M]- 344.11261 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.