CID 77059004

2-((3r,4s)-3-(2-(benzyl(methyl)amino)ethyl)piperidin-4-yl)acetic acid

Structural Information

Molecular Formula

C₁₇H₂₆N₂O₂

SMILES

CN(CC[C@H]1CNCC[C@H]1CC(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C17H26N2O2/c1-19(13-14-5-3-2-4-6-14)10-8-16-12-18-9-7-15(16)11-17(20)21/h2-6,15-16,18H,7-13H2,1H3,(H,20,21)/t15-,16-/m0/s1

InChIKey

SBTWPZMICQBWDE-HOTGVXAUSA-N

Compound name

2-[(3R,4S)-3-[2-[benzyl(methyl)amino]ethyl]piperidin-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.19943 Da
Monoisotopic Mass: -0.5
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]+	291.206706	171.5
[M+Na]+	313.188648	172.9
[M-H]-	289.192154	173.7
[M+NH4]+	308.233253	183.9
[M+K]+	329.162588	169.4
[M+H-H2O]+	273.196690	162.6
[M+HCOO]-	335.197631	187.4
[M+CH3COO]-	349.213281	203.2
[M+Na-2H]-	311.174096	171.9
[M]+	290.19888142	166.6
[M]-	290.19997858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.