CID 3063720

101564-13-0

Structural Information

Molecular Formula

C₂₁H₃₁NO₃

SMILES

CN1CCC(CC1)COC(=O)C(C2=CC=CC=C2)C3(CCCCC3)O

InChI

InChI=1S/C21H31NO3/c1-22-14-10-17(11-15-22)16-25-20(23)19(18-8-4-2-5-9-18)21(24)12-6-3-7-13-21/h2,4-5,8-9,17,19,24H,3,6-7,10-16H2,1H3

InChIKey

BDEINROOCIBWNG-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl)methyl 2-(1-hydroxycyclohexyl)-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.2304 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]+	346.237676	187.3
[M+Na]+	368.219618	186.9
[M-H]-	344.223124	191.5
[M+NH4]+	363.264223	198.9
[M+K]+	384.193558	183.6
[M+H-H2O]+	328.227660	177.5
[M+HCOO]-	390.228601	197.8
[M+CH3COO]-	404.244251	208.3
[M+Na-2H]-	366.205066	185.6
[M]+	345.22985142	179.0
[M]-	345.23094858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.