CID 505240

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

Structural Information

Molecular Formula
C26H25Cl2N5O5
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)NC(=O)COC
InChI
InChI=1S/C26H25Cl2N5O5/c1-32(2)26(37)17-10-18(31-23(35)15-38-3)12-19(11-17)33(14-16-5-6-20(27)21(28)9-16)24(36)13-22(34)25-29-7-4-8-30-25/h4-12H,13-15H2,1-3H3,(H,31,35)
InChIKey
OMEUXWTXDVQOPH-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-[(2-methoxyacetyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1233 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.13058 224.8
[M+Na]+ 580.11252 228.8
[M-H]- 556.11602 233.7
[M+NH4]+ 575.15712 227.6
[M+K]+ 596.08646 225.9
[M+H-H2O]+ 540.12056 213.7
[M+HCOO]- 602.12150 236.3
[M+CH3COO]- 616.13715 260.5
[M+Na-2H]- 578.09797 222.6
[M]+ 557.12275 234.4
[M]- 557.12385 234.4
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.