CID 3833908

355429-28-6

Structural Information

Molecular Formula
C39H47NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)CCCCCCC)C
InChI
InChI=1S/C39H47NO3/c1-4-6-8-10-12-16-30-19-23-32(24-20-30)36-27-35(34-18-14-15-29(3)38(34)40-36)39(42)43-28-37(41)33-25-21-31(22-26-33)17-13-11-9-7-5-2/h14-15,18-27H,4-13,16-17,28H2,1-3H3
InChIKey
HAHIGFFIDLFLFN-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-heptylphenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3556 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.36288 255.6
[M+Na]+ 600.34482 257.0
[M-H]- 576.34832 261.8
[M+NH4]+ 595.38942 257.7
[M+K]+ 616.31876 248.6
[M+H-H2O]+ 560.35286 241.2
[M+HCOO]- 622.35380 268.9
[M+CH3COO]- 636.36945 262.3
[M+Na-2H]- 598.33027 249.4
[M]+ 577.35505 261.9
[M]- 577.35615 261.9
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.