CID 1739245

2-(4-methylphenyl)-2-oxoethyl 3,6-dimethyl-2-(4-methylphenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C28H25NO3
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2C)C(=O)OCC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H25NO3/c1-17-5-10-21(11-6-17)25(30)16-32-28(31)26-20(4)27(22-12-7-18(2)8-13-22)29-24-14-9-19(3)15-23(24)26/h5-15H,16H2,1-4H3
InChIKey
CDZJVFZMAFPNSM-UHFFFAOYSA-N
Compound name
[2-(4-methylphenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.18344 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19072 206.7
[M+Na]+ 446.17266 214.4
[M-H]- 422.17616 216.0
[M+NH4]+ 441.21726 215.9
[M+K]+ 462.14660 208.3
[M+H-H2O]+ 406.18070 195.1
[M+HCOO]- 468.18164 224.3
[M+CH3COO]- 482.19729 232.8
[M+Na-2H]- 444.15811 205.9
[M]+ 423.18289 210.4
[M]- 423.18399 210.4
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.