CID 3850293

355429-32-2

Structural Information

Molecular Formula
C31H29Br2NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C31H29Br2NO3/c1-2-3-4-5-6-7-21-8-10-23(11-9-21)30(35)20-37-31(36)27-19-29(22-12-14-24(32)15-13-22)34-28-17-16-25(33)18-26(27)28/h8-19H,2-7,20H2,1H3
InChIKey
QLXILZHRLHQXNG-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.0514 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.05868 222.6
[M+Na]+ 644.04062 228.0
[M-H]- 620.04412 231.7
[M+NH4]+ 639.08522 229.9
[M+K]+ 660.01456 212.9
[M+H-H2O]+ 604.04866 226.8
[M+HCOO]- 666.04960 232.3
[M+CH3COO]- 680.06525 250.9
[M+Na-2H]- 642.02607 221.7
[M]+ 621.05085 258.9
[M]- 621.05195 258.9
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.