CID 505194

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

Structural Information

Molecular Formula
C26H27ClN4O4
SMILES
CC(C)OC1=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/C26H27ClN4O4/c1-17(2)35-23-10-9-18(13-21(23)27)16-31(20-8-5-7-19(14-20)26(34)30(3)4)24(33)15-22(32)25-28-11-6-12-29-25/h5-14,17H,15-16H2,1-4H3
InChIKey
JAQOXGXOZZWEOV-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-propan-2-yloxyphenyl)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

494.1721 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.17938 216.0
[M+Na]+ 517.16132 219.5
[M-H]- 493.16482 225.1
[M+NH4]+ 512.20592 220.7
[M+K]+ 533.13526 216.7
[M+H-H2O]+ 477.16936 204.1
[M+HCOO]- 539.17030 230.8
[M+CH3COO]- 553.18595 250.1
[M+Na-2H]- 515.14677 213.9
[M]+ 494.17155 223.4
[M]- 494.17265 223.4
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.