CID 3837689

1-benzoylpropyl 2-(4-methoxyphenyl)-6-methyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C28H25NO4
SMILES
CCC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=C2C=C(C=C3)C)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H25NO4/c1-4-26(27(30)20-8-6-5-7-9-20)33-28(31)23-17-25(19-11-13-21(32-3)14-12-19)29-24-15-10-18(2)16-22(23)24/h5-17,26H,4H2,1-3H3
InChIKey
MNKLMDLWBXANIZ-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylbutan-2-yl) 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.17834 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18562 209.0
[M+Na]+ 462.16756 214.3
[M-H]- 438.17106 217.6
[M+NH4]+ 457.21216 216.7
[M+K]+ 478.14150 209.4
[M+H-H2O]+ 422.17560 197.0
[M+HCOO]- 484.17654 225.8
[M+CH3COO]- 498.19219 233.2
[M+Na-2H]- 460.15301 208.7
[M]+ 439.17779 212.6
[M]- 439.17889 212.6
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.