CID 135434496

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

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
C1CCC(CC1)OC(=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(6-7-26-12)17-16(24)25-8-4-2-1-3-5-8/h6-8,20H,1-5H2,(H,17,24)(H,22,23)(H,18,19,21)
InChIKey
ZJONDYJYICKZHU-UHFFFAOYSA-N
Compound name
2-[3-(cyclohexyloxycarbonylamino)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 182.6
[M+Na]+ 402.07302 187.1
[M-H]- 378.07652 185.9
[M+NH4]+ 397.11762 191.0
[M+K]+ 418.04696 182.7
[M+H-H2O]+ 362.08106 174.6
[M+HCOO]- 424.08200 192.8
[M+CH3COO]- 438.09765 208.5
[M+Na-2H]- 400.05847 179.8
[M]+ 379.08325 180.4
[M]- 379.08435 180.4
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.