CID 505245

3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(4-sec-butylpyrimidin-2-yl)propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C27H28Cl2N4O3
SMILES
CCC(C)C1=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/C27H28Cl2N4O3/c1-5-17(2)23-11-12-30-26(31-23)24(34)15-25(35)33(16-18-9-10-21(28)22(29)13-18)20-8-6-7-19(14-20)27(36)32(3)4/h6-14,17H,5,15-16H2,1-4H3
InChIKey
WFRHBFICJCBDQT-UHFFFAOYSA-N
Compound name
3-[[3-(4-butan-2-ylpyrimidin-2-yl)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1539 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.16118 221.4
[M+Na]+ 549.14312 226.1
[M-H]- 525.14662 229.9
[M+NH4]+ 544.18772 226.0
[M+K]+ 565.11706 221.4
[M+H-H2O]+ 509.15116 210.4
[M+HCOO]- 571.15210 230.9
[M+CH3COO]- 585.16775 255.3
[M+Na-2H]- 547.12857 217.5
[M]+ 526.15335 230.0
[M]- 526.15445 230.0
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.