CID 505207

3-[(3-chloro-4-ethoxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C25H25ClN4O4
SMILES
CCOC1=C(C=C(C=C1)CN(C2=CC=CC(=C2)C(=O)N(C)C)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C25H25ClN4O4/c1-4-34-22-10-9-17(13-20(22)26)16-30(19-8-5-7-18(14-19)25(33)29(2)3)23(32)15-21(31)24-27-11-6-12-28-24/h5-14H,4,15-16H2,1-3H3
InChIKey
ZGJBDVCJHIBUOI-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-ethoxyphenyl)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

480.15643 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.16371 213.0
[M+Na]+ 503.14565 217.2
[M-H]- 479.14915 222.1
[M+NH4]+ 498.19025 218.3
[M+K]+ 519.11959 213.9
[M+H-H2O]+ 463.15369 200.8
[M+HCOO]- 525.15463 229.0
[M+CH3COO]- 539.17028 246.4
[M+Na-2H]- 501.13110 212.2
[M]+ 480.15588 220.5
[M]- 480.15698 220.5
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.