CID 45264

63917-13-5

Structural Information

Molecular Formula

C₂₁H₃₁NO₃

SMILES

CCN1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O

InChI

InChI=1S/C21H31NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,24H,2,4,7-9,12-16H2,1H3

InChIKey

PPNCDMBYKKWNCV-UHFFFAOYSA-N

Compound name

(1-ethylpiperidin-3-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.2304 Da
Monoisotopic Mass: 4.3
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]+	346.237676	185.7
[M+Na]+	368.219618	184.9
[M-H]-	344.223124	189.8
[M+NH4]+	363.264223	195.4
[M+K]+	384.193558	181.2
[M+H-H2O]+	328.227660	175.9
[M+HCOO]-	390.228601	195.6
[M+CH3COO]-	404.244251	208.3
[M+Na-2H]-	366.205066	185.2
[M]+	345.22985142	177.3
[M]-	345.23094858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.