CID 135434577

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

Structural Information

Molecular Formula
C15H16N4O5S
SMILES
C1CNCCC1C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H16N4O5S/c20-10-9(15(23)24)18-12(19-14(10)22)11-8(3-6-25-11)17-13(21)7-1-4-16-5-2-7/h3,6-7,16,20H,1-2,4-5H2,(H,17,21)(H,23,24)(H,18,19,22)
InChIKey
OFLPMYSXCKEDPV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(piperidine-4-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08414 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09142 179.4
[M+Na]+ 387.07336 184.3
[M-H]- 363.07686 180.4
[M+NH4]+ 382.11796 186.5
[M+K]+ 403.04730 178.3
[M+H-H2O]+ 347.08140 171.5
[M+HCOO]- 409.08234 187.1
[M+CH3COO]- 423.09799 204.8
[M+Na-2H]- 385.05881 176.4
[M]+ 364.08359 174.4
[M]- 364.08469 174.4
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.