CID 135565085

147676-78-6

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C
InChI
InChI=1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)
InChIKey
UUNWDXYDLDBMRV-UHFFFAOYSA-N
Compound name
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

356.14847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.155746 185.0
[M+Na]+ 379.137688 196.2
[M-H]- 355.141194 186.5
[M+NH4]+ 374.182293 194.5
[M+K]+ 395.111628 190.0
[M+H-H2O]+ 339.145730 175.6
[M+HCOO]- 401.146671 201.5
[M+CH3COO]- 415.162321 212.5
[M+Na-2H]- 377.123136 185.8
[M]+ 356.14792142 190.7
[M]- 356.14901858 190.7
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

patents stripe