CID 135434335

2-[3-(1,2-diphenylethylcarbamoylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H22N4O5
SMILES
C1=CC=C(C=C1)CC(C2=CC=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C26H22N4O5/c31-22-21(25(33)34)29-23(30-24(22)32)18-12-7-13-19(15-18)27-26(35)28-20(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,20,31H,14H2,(H,33,34)(H2,27,28,35)(H,29,30,32)
InChIKey
AAGROHZMDFZPCP-UHFFFAOYSA-N
Compound name
2-[3-(1,2-diphenylethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.15903 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16631 208.8
[M+Na]+ 493.14825 211.7
[M-H]- 469.15175 214.9
[M+NH4]+ 488.19285 209.7
[M+K]+ 509.12219 205.6
[M+H-H2O]+ 453.15629 196.4
[M+HCOO]- 515.15723 224.5
[M+CH3COO]- 529.17288 234.3
[M+Na-2H]- 491.13370 210.2
[M]+ 470.15848 205.3
[M]- 470.15958 205.3
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.