CID 13268988

5-(2-amino-4,6-dihydroxypyrimidin-5-yl)-2-(3,4-dichlorophenyl)pentanoic acid

Structural Information

Molecular Formula
C15H15Cl2N3O4
SMILES
C1=CC(=C(C=C1C(CCCC2=C(N=C(NC2=O)N)O)C(=O)O)Cl)Cl
InChI
InChI=1S/C15H15Cl2N3O4/c16-10-5-4-7(6-11(10)17)8(14(23)24)2-1-3-9-12(21)19-15(18)20-13(9)22/h4-6,8H,1-3H2,(H,23,24)(H4,18,19,20,21,22)
InChIKey
TWEKHKOAMDTORE-UHFFFAOYSA-N
Compound name
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-(3,4-dichlorophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.04398 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05126 180.9
[M+Na]+ 394.03320 193.4
[M+NH4]+ 389.07780 185.1
[M+K]+ 410.00714 188.5
[M-H]- 370.03670 181.1
[M+Na-2H]- 392.01865 184.8
[M]+ 371.04343 182.9
[M]- 371.04453 182.9
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.

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No patent data available for this compound.