CID 3728967

2-(3,4-dimethylphenyl)-2-oxoethyl 3-methyl-2-phenyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C27H23NO3
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C)C
InChI
InChI=1S/C27H23NO3/c1-17-13-14-21(15-18(17)2)24(29)16-31-27(30)25-19(3)26(20-9-5-4-6-10-20)28-23-12-8-7-11-22(23)25/h4-15H,16H2,1-3H3
InChIKey
WGPOZYAAFSZUKR-UHFFFAOYSA-N
Compound name
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1678 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17508 202.3
[M+Na]+ 432.15702 209.6
[M-H]- 408.16052 211.4
[M+NH4]+ 427.20162 211.8
[M+K]+ 448.13096 203.5
[M+H-H2O]+ 392.16506 190.7
[M+HCOO]- 454.16600 220.2
[M+CH3COO]- 468.18165 228.6
[M+Na-2H]- 430.14247 202.7
[M]+ 409.16725 205.2
[M]- 409.16835 205.2
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.