CID 505186

5-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n,n',n'-tetramethyl-isophthalamide

Structural Information

Molecular Formula
C26H25Cl2N5O4
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)C(=O)N(C)C
InChI
InChI=1S/C26H25Cl2N5O4/c1-31(2)25(36)17-11-18(26(37)32(3)4)13-19(12-17)33(15-16-6-7-20(27)21(28)10-16)23(35)14-22(34)24-29-8-5-9-30-24/h5-13H,14-15H2,1-4H3
InChIKey
HQVBVXBCJITBFR-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.12836 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.13564 222.0
[M+Na]+ 564.11758 226.5
[M-H]- 540.12108 232.3
[M+NH4]+ 559.16218 226.2
[M+K]+ 580.09152 223.9
[M+H-H2O]+ 524.12562 211.0
[M+HCOO]- 586.12656 233.9
[M+CH3COO]- 600.14221 261.3
[M+Na-2H]- 562.10303 219.0
[M]+ 541.12781 231.6
[M]- 541.12891 231.6
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.