CID 135434226

5,6-dihydroxy-2-(2-{[(2-phenylethyl)amino]carbonylamino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H18N4O5
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H18N4O5/c25-16-15(19(27)28)23-17(24-18(16)26)13-8-4-5-9-14(13)22-20(29)21-11-10-12-6-2-1-3-7-12/h1-9,25H,10-11H2,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
PPFIMOSMZJNTND-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(2-phenylethylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12772 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13500 190.3
[M+Na]+ 417.11694 195.4
[M-H]- 393.12044 194.0
[M+NH4]+ 412.16154 195.3
[M+K]+ 433.09088 189.8
[M+H-H2O]+ 377.12498 179.5
[M+HCOO]- 439.12592 208.2
[M+CH3COO]- 453.14157 219.3
[M+Na-2H]- 415.10239 192.9
[M]+ 394.12717 188.1
[M]- 394.12827 188.1
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.