CID 3681162

2-(4-ethylphenyl)-2-oxoethyl 2-(4-heptylphenyl)quinoline-4-carboxylate

Structural Information

Molecular Formula
C33H35NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)CC
InChI
InChI=1S/C33H35NO3/c1-3-5-6-7-8-11-25-16-18-26(19-17-25)31-22-29(28-12-9-10-13-30(28)34-31)33(36)37-23-32(35)27-20-14-24(4-2)15-21-27/h9-10,12-22H,3-8,11,23H2,1-2H3
InChIKey
PQDJUJYKGVTZAA-UHFFFAOYSA-N
Compound name
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-heptylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2617 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26898 228.0
[M+Na]+ 516.25092 244.0
[M+NH4]+ 511.29552 234.5
[M+K]+ 532.22486 232.8
[M-H]- 492.25442 234.6
[M+Na-2H]- 514.23637 236.5
[M]+ 493.26115 232.4
[M]- 493.26225 232.4
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.