CID 135434486

2-[3-(cyclopentoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H15N3O6S
SMILES
C1CCC(C1)OC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H15N3O6S/c19-10-9(14(21)22)17-12(18-13(10)20)11-8(5-6-25-11)16-15(23)24-7-3-1-2-4-7/h5-7,19H,1-4H2,(H,16,23)(H,21,22)(H,17,18,20)
InChIKey
DOCZXCVSQUQNNQ-UHFFFAOYSA-N
Compound name
2-[3-(cyclopentyloxycarbonylamino)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

365.06815 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07543 179.5
[M+Na]+ 388.05737 185.4
[M-H]- 364.06087 184.1
[M+NH4]+ 383.10197 190.6
[M+K]+ 404.03131 181.6
[M+H-H2O]+ 348.06541 172.7
[M+HCOO]- 410.06635 192.4
[M+CH3COO]- 424.08200 205.0
[M+Na-2H]- 386.04282 175.5
[M]+ 365.06760 179.4
[M]- 365.06870 179.4
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.