CID 505315

N-(3-chloro-benzyl)-n-[3-chloro-4-(morpholine-4-carbonyl)-phenyl]-3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionamide

Structural Information

Molecular Formula
C26H24Cl2N4O5
SMILES
COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)C(=O)N4CCOCC4)Cl
InChI
InChI=1S/C26H24Cl2N4O5/c1-36-23-7-8-29-25(30-23)22(33)15-24(34)32(16-17-3-2-4-18(27)13-17)19-5-6-20(21(28)14-19)26(35)31-9-11-37-12-10-31/h2-8,13-14H,9-12,15-16H2,1H3
InChIKey
XJBYHWSFQJYOKB-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N-[(3-chlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.11237 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.11965 221.3
[M+Na]+ 565.10159 225.0
[M-H]- 541.10509 229.9
[M+NH4]+ 560.14619 221.1
[M+K]+ 581.07553 221.3
[M+H-H2O]+ 525.10963 207.8
[M+HCOO]- 587.11057 225.1
[M+CH3COO]- 601.12622 248.2
[M+Na-2H]- 563.08704 219.0
[M]+ 542.11182 226.0
[M]- 542.11292 226.0
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.