CID 3749737

355429-22-0

Structural Information

Molecular Formula
C34H37NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C(C=CC=C23)C)C4=CC=C(C=C4)CC
InChI
InChI=1S/C34H37NO3/c1-4-6-7-8-9-12-26-16-20-28(21-17-26)32(36)23-38-34(37)30-22-31(27-18-14-25(5-2)15-19-27)35-33-24(3)11-10-13-29(30)33/h10-11,13-22H,4-9,12,23H2,1-3H3
InChIKey
VNBGVFONUUVJDQ-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.27734 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.284616 233.8
[M+Na]+ 530.266558 237.7
[M-H]- 506.270064 241.3
[M+NH4]+ 525.311163 239.0
[M+K]+ 546.240498 230.2
[M+H-H2O]+ 490.274600 220.5
[M+HCOO]- 552.275541 249.1
[M+CH3COO]- 566.291191 248.4
[M+Na-2H]- 528.252006 230.4
[M]+ 507.27679142 238.7
[M]- 507.27788858 238.7
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.