CID 505254

3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C27H27Cl2N5O3
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)N4CCCC4
InChI
InChI=1S/C27H27Cl2N5O3/c1-32(2)27(37)19-6-5-7-20(15-19)34(17-18-8-9-21(28)22(29)14-18)25(36)16-23(35)26-30-11-10-24(31-26)33-12-3-4-13-33/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3
InChIKey
XQWAYYBCQCRUKP-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)propanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1491 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.15638 224.3
[M+Na]+ 562.13832 227.9
[M-H]- 538.14182 234.4
[M+NH4]+ 557.18292 228.0
[M+K]+ 578.11226 222.7
[M+H-H2O]+ 522.14636 211.6
[M+HCOO]- 584.14730 232.3
[M+CH3COO]- 598.16295 253.5
[M+Na-2H]- 560.12377 219.2
[M]+ 539.14855 229.1
[M]- 539.14965 229.1
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.