CID 3713325

1-benzoylpropyl 2-(4-heptylphenyl)-8-methyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C34H37NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=C2)C(=O)OC(CC)C(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C34H37NO3/c1-4-6-7-8-10-15-25-19-21-26(22-20-25)30-23-29(28-18-13-14-24(3)32(28)35-30)34(37)38-31(5-2)33(36)27-16-11-9-12-17-27/h9,11-14,16-23,31H,4-8,10,15H2,1-3H3
InChIKey
MDLPSGYFQMSSOO-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylbutan-2-yl) 2-(4-heptylphenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.27734 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.284616 233.0
[M+Na]+ 530.266558 235.6
[M-H]- 506.270064 240.1
[M+NH4]+ 525.311163 237.8
[M+K]+ 546.240498 228.7
[M+H-H2O]+ 490.274600 219.8
[M+HCOO]- 552.275541 247.3
[M+CH3COO]- 566.291191 248.0
[M+Na-2H]- 528.252006 229.2
[M]+ 507.27679142 236.9
[M]- 507.27788858 236.9
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.