CID 135434546

2-[3-(3-cyclopentylpropanoylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
C1CCC(C1)CCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H19N3O5S/c21-11(6-5-9-3-1-2-4-9)18-10-7-8-26-14(10)15-19-12(17(24)25)13(22)16(23)20-15/h7-9,22H,1-6H2,(H,18,21)(H,24,25)(H,19,20,23)
InChIKey
UNHKAXKDSGFSHP-UHFFFAOYSA-N
Compound name
2-[3-(3-cyclopentylpropanoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.10455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11183 185.3
[M+Na]+ 400.09377 190.6
[M-H]- 376.09727 189.5
[M+NH4]+ 395.13837 196.0
[M+K]+ 416.06771 185.7
[M+H-H2O]+ 360.10181 178.3
[M+HCOO]- 422.10275 197.4
[M+CH3COO]- 436.11840 209.1
[M+Na-2H]- 398.07922 180.1
[M]+ 377.10400 184.6
[M]- 377.10510 184.6
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.