CID 84496

Deoxyquinine

Structural Information

Molecular Formula

C₂₀H₂₄N₂O

SMILES

COC1=CC2=C(C=CN=C2C=C1)C[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C

InChI

InChI=1S/C20H24N2O/c1-3-14-13-22-9-7-15(14)10-17(22)11-16-6-8-21-20-5-4-18(23-2)12-19(16)20/h3-6,8,12,14-15,17H,1,7,9-11,13H2,2H3/t14-,15-,17-/m0/s1

InChIKey

VZRLVENHGDTDDU-ZOBUZTSGSA-N

Compound name

4-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 308.18887 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.196146	172.7
[M+Na]+	331.178088	176.7
[M-H]-	307.181594	170.0
[M+NH4]+	326.222693	189.7
[M+K]+	347.152028	170.8
[M+H-H2O]+	291.186130	162.6
[M+HCOO]-	353.187071	179.5
[M+CH3COO]-	367.202721	180.0
[M+Na-2H]-	329.163536	180.8
[M]+	308.18832142	173.7
[M]-	308.18941858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe