CID 135434512

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

Structural Information

Molecular Formula
C22H21N3O5S
SMILES
C1CCC(C1)C(C2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H21N3O5S/c26-17-16(22(29)30)24-19(25-21(17)28)18-14(10-11-31-18)23-20(27)15(13-8-4-5-9-13)12-6-2-1-3-7-12/h1-3,6-7,10-11,13,15,26H,4-5,8-9H2,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
WQYDGMFOHBTCDO-UHFFFAOYSA-N
Compound name
2-[3-[(2-cyclopentyl-2-phenylacetyl)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

439.12018 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12746 199.5
[M+Na]+ 462.10940 203.4
[M-H]- 438.11290 206.8
[M+NH4]+ 457.15400 207.0
[M+K]+ 478.08334 198.1
[M+H-H2O]+ 422.11744 191.8
[M+HCOO]- 484.11838 210.4
[M+CH3COO]- 498.13403 206.5
[M+Na-2H]- 460.09485 193.6
[M]+ 439.11963 197.6
[M]- 439.12073 197.6
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.