CID 201613

6389-47-5

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

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

InChI

InChI=1S/C21H27NO2/c1-2-21(20(23)24,13-16-22-14-6-3-7-15-22)19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3,(H,23,24)

InChIKey

RYSXXJHZKXKDRF-UHFFFAOYSA-N

Compound name

2-ethyl-2-naphthalen-1-yl-4-piperidin-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 325.2042 Da
Monoisotopic Mass: 2.3
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]+	326.211476	180.7
[M+Na]+	348.193418	183.2
[M-H]-	324.196924	183.5
[M+NH4]+	343.238023	192.8
[M+K]+	364.167358	178.0
[M+H-H2O]+	308.201460	171.8
[M+HCOO]-	370.202401	193.2
[M+CH3COO]-	384.218051	207.4
[M+Na-2H]-	346.178866	183.7
[M]+	325.20365142	176.6
[M]-	325.20474858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe