CID 3789770

355429-29-7

Structural Information

Molecular Formula
C31H30BrNO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C31H30BrNO3/c1-2-3-4-5-7-10-22-13-15-24(16-14-22)30(34)21-36-31(35)27-20-29(23-11-8-6-9-12-23)33-28-18-17-25(32)19-26(27)28/h6,8-9,11-20H,2-5,7,10,21H2,1H3
InChIKey
XGYQCYPLAFMXLV-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.1409 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.14818 230.7
[M+Na]+ 566.13012 236.9
[M-H]- 542.13362 240.2
[M+NH4]+ 561.17472 238.4
[M+K]+ 582.10406 223.6
[M+H-H2O]+ 526.13816 225.2
[M+HCOO]- 588.13910 244.7
[M+CH3COO]- 602.15475 244.4
[M+Na-2H]- 564.11557 230.1
[M]+ 543.14035 252.3
[M]- 543.14145 252.3
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.