CID 56544

93101-40-7

Structural Information

Molecular Formula

C₁₉H₂₇NO₃

SMILES

CC(C)C(C1=CC=CC=C1)(C(=O)OCCC2=CCN(CC2)C)O

InChI

InChI=1S/C19H27NO3/c1-15(2)19(22,17-7-5-4-6-8-17)18(21)23-14-11-16-9-12-20(3)13-10-16/h4-9,15,22H,10-14H2,1-3H3

InChIKey

ACUUGWZGMVEBOS-UHFFFAOYSA-N

Compound name

2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl 2-hydroxy-3-methyl-2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.1991 Da
Monoisotopic Mass: 2.9
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]+	318.206376	178.2
[M+Na]+	340.188318	181.1
[M-H]-	316.191824	180.9
[M+NH4]+	335.232923	190.1
[M+K]+	356.162258	178.1
[M+H-H2O]+	300.196360	169.9
[M+HCOO]-	362.197301	192.5
[M+CH3COO]-	376.212951	205.6
[M+Na-2H]-	338.173766	179.1
[M]+	317.19855142	177.1
[M]-	317.19964858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.