CID 3681162

355433-40-8

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 229.3
[M+Na]+ 516.25092 232.7
[M-H]- 492.25442 236.5
[M+NH4]+ 511.29552 234.7
[M+K]+ 532.22486 225.3
[M+H-H2O]+ 476.25896 216.0
[M+HCOO]- 538.25990 244.9
[M+CH3COO]- 552.27555 244.3
[M+Na-2H]- 514.23637 227.0
[M]+ 493.26115 233.4
[M]- 493.26225 233.4
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.