CID 135434497

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

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
C1CCC(C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H17N3O6S/c20-11-10(15(22)23)18-13(19-14(11)21)12-9(5-6-26-12)17-16(24)25-7-8-3-1-2-4-8/h5-6,8,20H,1-4,7H2,(H,17,24)(H,22,23)(H,18,19,21)
InChIKey
VUWABPLMFHFSEC-UHFFFAOYSA-N
Compound name
2-[3-(cyclopentylmethoxycarbonylamino)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

379.0838 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09108 183.6
[M+Na]+ 402.07302 189.0
[M-H]- 378.07652 187.9
[M+NH4]+ 397.11762 194.1
[M+K]+ 418.04696 185.1
[M+H-H2O]+ 362.08106 176.6
[M+HCOO]- 424.08200 196.2
[M+CH3COO]- 438.09765 207.9
[M+Na-2H]- 400.05847 179.2
[M]+ 379.08325 183.8
[M]- 379.08435 183.8
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.