CID 3720014

355429-30-0

Structural Information

Molecular Formula
C32H32BrNO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)C
InChI
InChI=1S/C32H32BrNO3/c1-3-4-5-6-7-8-23-11-15-25(16-12-23)31(35)21-37-32(36)28-20-30(24-13-9-22(2)10-14-24)34-29-18-17-26(33)19-27(28)29/h9-20H,3-8,21H2,1-2H3
InChIKey
DIGGHWGRRGGPGG-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.15656 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16384 235.1
[M+Na]+ 580.14578 241.7
[M-H]- 556.14928 244.8
[M+NH4]+ 575.19038 242.5
[M+K]+ 596.11972 228.3
[M+H-H2O]+ 540.15382 229.5
[M+HCOO]- 602.15476 248.7
[M+CH3COO]- 616.17041 248.2
[M+Na-2H]- 578.13123 233.4
[M]+ 557.15601 257.4
[M]- 557.15711 257.4
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.