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]+ 508.28462 231.3
[M+Na]+ 530.26656 246.7
[M+NH4]+ 525.31116 237.4
[M+K]+ 546.24050 236.1
[M-H]- 506.27006 237.6
[M+Na-2H]- 528.25201 239.2
[M]+ 507.27679 235.5
[M]- 507.27789 235.5
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.