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]+ 508.28462 233.8
[M+Na]+ 530.26656 237.7
[M-H]- 506.27006 241.3
[M+NH4]+ 525.31116 239.0
[M+K]+ 546.24050 230.2
[M+H-H2O]+ 490.27460 220.5
[M+HCOO]- 552.27554 249.1
[M+CH3COO]- 566.29119 248.4
[M+Na-2H]- 528.25201 230.4
[M]+ 507.27679 238.7
[M]- 507.27789 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.