CID 505117

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C28H25ClN4O4
SMILES
CN(C)C(=O)C1=C(C=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC(=N4)OC)Cl
InChI
InChI=1S/C28H25ClN4O4/c1-32(2)28(36)22-11-10-21(15-23(22)29)33(17-18-8-9-19-6-4-5-7-20(19)14-18)26(35)16-24(34)27-30-13-12-25(31-27)37-3/h4-15H,16-17H2,1-3H3
InChIKey
KABKLESRDABMMO-UHFFFAOYSA-N
Compound name
2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.15643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16371 222.0
[M+Na]+ 539.14565 226.6
[M-H]- 515.14915 231.7
[M+NH4]+ 534.19025 226.6
[M+K]+ 555.11959 222.7
[M+H-H2O]+ 499.15369 209.3
[M+HCOO]- 561.15463 236.3
[M+CH3COO]- 575.17028 254.0
[M+Na-2H]- 537.13110 222.2
[M]+ 516.15588 229.4
[M]- 516.15698 229.4
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.