CID 505182

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

Structural Information

Molecular Formula
C24H24ClN5O5S
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)NS(=O)(=O)C)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H24ClN5O5S/c1-29(2)24(33)17-6-4-7-18(13-17)30(22(32)14-21(31)23-26-10-5-11-27-23)15-16-8-9-19(25)20(12-16)28-36(3,34)35/h4-13,28H,14-15H2,1-3H3
InChIKey
MDDJLTSYTZDVHE-UHFFFAOYSA-N
Compound name
3-[[4-chloro-3-(methanesulfonamido)phenyl]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

529.11865 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.12593 219.2
[M+Na]+ 552.10787 223.1
[M-H]- 528.11137 228.7
[M+NH4]+ 547.15247 222.7
[M+K]+ 568.08181 219.7
[M+H-H2O]+ 512.11591 208.5
[M+HCOO]- 574.11685 230.6
[M+CH3COO]- 588.13250 253.3
[M+Na-2H]- 550.09332 220.4
[M]+ 529.11810 227.2
[M]- 529.11920 227.2
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.