CID 135434534

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

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
C1CCC(CC1)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H19N3O5S/c21-11(8-9-4-2-1-3-5-9)18-10-6-7-26-14(10)15-19-12(17(24)25)13(22)16(23)20-15/h6-7,9,22H,1-5,8H2,(H,18,21)(H,24,25)(H,19,20,23)
InChIKey
MVJARLUFRYLUSB-UHFFFAOYSA-N
Compound name
2-[3-[(2-cyclohexylacetyl)amino]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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11183 184.2
[M+Na]+ 400.09377 188.6
[M-H]- 376.09727 187.4
[M+NH4]+ 395.13837 192.8
[M+K]+ 416.06771 183.2
[M+H-H2O]+ 360.10181 176.3
[M+HCOO]- 422.10275 193.9
[M+CH3COO]- 436.11840 209.7
[M+Na-2H]- 398.07922 180.6
[M]+ 377.10400 181.1
[M]- 377.10510 181.1
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.