CID 4438853

1-oxo-1-phenylbutan-2-yl 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate

Structural Information

Molecular Formula
C27H22ClNO3
SMILES
CCC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=C(C=CC=C23)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H22ClNO3/c1-3-24(26(30)19-9-5-4-6-10-19)32-27(31)22-16-23(18-12-14-20(28)15-13-18)29-25-17(2)8-7-11-21(22)25/h4-16,24H,3H2,1-2H3
InChIKey
GCPCGGZKNQTSLR-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylbutan-2-yl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1288 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13608 206.6
[M+Na]+ 466.11802 224.4
[M+NH4]+ 461.16262 214.3
[M+K]+ 482.09196 214.5
[M-H]- 442.12152 213.3
[M+Na-2H]- 464.10347 216.5
[M]+ 443.12825 211.6
[M]- 443.12935 211.6
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.