CID 201615

Alpha-isopropyl-alpha-1-naphthyl-1-piperidinebutyric acid hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CC(C)C(CCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C22H29NO2/c1-17(2)22(21(24)25,13-16-23-14-6-3-7-15-23)20-12-8-10-18-9-4-5-11-19(18)20/h4-5,8-12,17H,3,6-7,13-16H2,1-2H3,(H,24,25)

InChIKey

YAQAQWBGGABJFR-UHFFFAOYSA-N

Compound name

3-methyl-2-naphthalen-1-yl-2-(2-piperidin-1-ylethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.21982 Da
Monoisotopic Mass: 2.8
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]+	340.227096	184.7
[M+Na]+	362.209038	186.3
[M-H]-	338.212544	187.3
[M+NH4]+	357.253643	196.1
[M+K]+	378.182978	181.6
[M+H-H2O]+	322.217080	175.8
[M+HCOO]-	384.218021	195.8
[M+CH3COO]-	398.233671	211.2
[M+Na-2H]-	360.194486	186.0
[M]+	339.21927142	180.3
[M]-	339.22036858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.