CID 118753545

Chembl3544566

Structural Information

Molecular Formula

C₂₁H₂₇NO₃

SMILES

C1=CC=C(C=C1)C(CCCNCCCCC(=O)O)(C2=CC=CC=C2)O

InChI

InChI=1S/C21H27NO3/c23-20(24)14-7-8-16-22-17-9-15-21(25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,22,25H,7-9,14-17H2,(H,23,24)

InChIKey

ZSOPPZBTJXSFHD-UHFFFAOYSA-N

Compound name

5-[(4-hydroxy-4,4-diphenylbutyl)amino]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 341.1991 Da
Monoisotopic Mass: 0.8
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]+	342.206376	184.1
[M+Na]+	364.188318	186.0
[M-H]-	340.191824	186.5
[M+NH4]+	359.232923	195.0
[M+K]+	380.162258	180.8
[M+H-H2O]+	324.196360	175.7
[M+HCOO]-	386.197301	202.3
[M+CH3COO]-	400.212951	209.5
[M+Na-2H]-	362.173766	187.6
[M]+	341.19855142	183.6
[M]-	341.19964858	183.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.