CID 169501984

2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]acetic acid

Structural Information

Molecular Formula
C19H23N5O6S
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCC(=O)O)OCC)C
InChI
InChI=1S/C19H23N5O6S/c1-4-6-13-16-17(24(3)23-13)19(27)22-18(21-16)12-9-11(7-8-14(12)30-5-2)31(28,29)20-10-15(25)26/h7-9,20H,4-6,10H2,1-3H3,(H,25,26)(H,21,22,27)
InChIKey
LYWPSYLYTCZEHF-UHFFFAOYSA-N
Compound name
2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

449.1369 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14418 205.0
[M+Na]+ 472.12612 214.5
[M-H]- 448.12962 206.6
[M+NH4]+ 467.17072 210.6
[M+K]+ 488.10006 208.6
[M+H-H2O]+ 432.13416 196.7
[M+HCOO]- 494.13510 216.3
[M+CH3COO]- 508.15075 228.0
[M+Na-2H]- 470.11157 206.1
[M]+ 449.13635 213.3
[M]- 449.13745 213.3
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.