CID 209666

20092-35-7

Structural Information

Molecular Formula

C₁₈H₂₅NO₂

SMILES

CCC(=O)O[C@@]1(CCN2CCCC[C@@H]2C1)C3=CC=CC=C3

InChI

InChI=1S/C18H25NO2/c1-2-17(20)21-18(15-8-4-3-5-9-15)11-13-19-12-7-6-10-16(19)14-18/h3-5,8-9,16H,2,6-7,10-14H2,1H3/t16-,18-/m1/s1

InChIKey

LHHMEVNXCJLHKP-SJLPKXTDSA-N

Compound name

[(2R,9aR)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.18854 Da
Monoisotopic Mass: 3.4
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]+	288.195816	171.0
[M+Na]+	310.177758	173.9
[M-H]-	286.181264	175.1
[M+NH4]+	305.222363	187.3
[M+K]+	326.151698	170.4
[M+H-H2O]+	270.185800	161.8
[M+HCOO]-	332.186741	184.7
[M+CH3COO]-	346.202391	200.2
[M+Na-2H]-	308.163206	173.8
[M]+	287.18799142	165.4
[M]-	287.18908858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.