CID 15956268

2-quinolinecarboxamide, 4-bicyclo[3.3.3]undec-3-yl-n-(4-nitrophenyl)-

Structural Information

Molecular Formula
C27H29N3O3
SMILES
C1CC2CCCC(C1)CC(C2)C3=CC(=NC4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H29N3O3/c31-27(28-21-11-13-22(14-12-21)30(32)33)26-17-24(23-9-1-2-10-25(23)29-26)20-15-18-5-3-6-19(16-20)8-4-7-18/h1-2,9-14,17-20H,3-8,15-16H2,(H,28,31)
InChIKey
WIHYYXCDQQIMFD-UHFFFAOYSA-N
Compound name
4-(3-bicyclo[3.3.3]undecanyl)-N-(4-nitrophenyl)quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.2209 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.22818 114.8
[M+Na]+ 466.21012 114.8
[M-H]- 442.21362 114.8
[M+NH4]+ 461.25472 114.8
[M+K]+ 482.18406 114.9
[M+H-H2O]+ 426.21816 114.7
[M+HCOO]- 488.21910 114.8
[M+CH3COO]- 502.23475 114.7
[M+Na-2H]- 464.19557 114.6
[M]+ 443.22035 114.8
[M]- 443.22145 114.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.