CID 45038887

O-desmethyl mebeverine acid

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)O

InChI

InChI=1S/C15H23NO3/c1-3-16(10-4-5-15(18)19)12(2)11-13-6-8-14(17)9-7-13/h6-9,12,17H,3-5,10-11H2,1-2H3,(H,18,19)

InChIKey

DJTCBAFIXOMULT-UHFFFAOYSA-N

Compound name

4-[ethyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 265.1678 Da
Monoisotopic Mass: 0.2
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]+	266.175076	165.0
[M+Na]+	288.157018	168.8
[M-H]-	264.160524	166.5
[M+NH4]+	283.201623	180.4
[M+K]+	304.130958	167.0
[M+H-H2O]+	248.165060	158.0
[M+HCOO]-	310.166001	184.9
[M+CH3COO]-	324.181651	200.7
[M+Na-2H]-	286.142466	165.3
[M]+	265.16725142	166.5
[M]-	265.16834858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.