CID 505193

3-[(3,5-dichloro-4-hydroxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H20Cl2N4O4
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C(=C2)Cl)O)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-5-3-6-16(11-15)29(13-14-9-17(24)21(32)18(25)10-14)20(31)12-19(30)22-26-7-4-8-27-22/h3-11,32H,12-13H2,1-2H3
InChIKey
XCRDPRQCHPJPRF-UHFFFAOYSA-N
Compound name
3-[(3,5-dichloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.08615 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09343 207.1
[M+Na]+ 509.07537 213.2
[M-H]- 485.07887 215.1
[M+NH4]+ 504.11997 212.7
[M+K]+ 525.04931 208.8
[M+H-H2O]+ 469.08341 196.9
[M+HCOO]- 531.08435 217.7
[M+CH3COO]- 545.10000 243.3
[M+Na-2H]- 507.06082 206.0
[M]+ 486.08560 214.4
[M]- 486.08670 214.4
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.