CID 505256

3-[[3-(4-tert-butoxy-pyrimidin-2-yl)-3-oxo-propionyl]-(3,4-dichloro-benzyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C27H28Cl2N4O4
SMILES
CC(C)(C)OC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C27H28Cl2N4O4/c1-27(2,3)37-23-11-12-30-25(31-23)22(34)15-24(35)33(16-17-9-10-20(28)21(29)13-17)19-8-6-7-18(14-19)26(36)32(4)5/h6-14H,15-16H2,1-5H3
InChIKey
WLGCXFNJFXCAHU-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-[4-[(2-methylpropan-2-yl)oxy]pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.14874 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.15602 224.0
[M+Na]+ 565.13796 229.2
[M-H]- 541.14146 233.1
[M+NH4]+ 560.18256 228.2
[M+K]+ 581.11190 225.5
[M+H-H2O]+ 525.14600 213.2
[M+HCOO]- 587.14694 233.1
[M+CH3COO]- 601.16259 256.3
[M+Na-2H]- 563.12341 222.5
[M]+ 542.14819 233.9
[M]- 542.14929 233.9
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.