CID 505333

4-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester

Structural Information

Molecular Formula
C24H28Cl2N4O4
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H28Cl2N4O4/c1-24(2,3)34-23(33)29-11-7-17(8-12-29)30(15-16-5-6-18(25)19(26)13-16)21(32)14-20(31)22-27-9-4-10-28-22/h4-6,9-10,13,17H,7-8,11-12,14-15H2,1-3H3
InChIKey
YHMUPQFYYWVKML-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.14877 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15605 213.5
[M+Na]+ 529.13799 216.9
[M-H]- 505.14149 218.8
[M+NH4]+ 524.18259 217.1
[M+K]+ 545.11193 212.5
[M+H-H2O]+ 489.14603 202.4
[M+HCOO]- 551.14697 216.4
[M+CH3COO]- 565.16262 241.7
[M+Na-2H]- 527.12344 211.5
[M]+ 506.14822 217.2
[M]- 506.14932 217.2
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.