CID 2803729

Maybridge3_000944

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CC1=CC(=C(C(=C1)CC(C)(C)C(=O)O)C(=O)NC2=CC=CC=C2)C

InChI

InChI=1S/C20H23NO3/c1-13-10-14(2)17(15(11-13)12-20(3,4)19(23)24)18(22)21-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

InChIKey

YCJSLNUSGGTXOE-UHFFFAOYSA-N

Compound name

3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 325.1678 Da
Monoisotopic Mass: 4.2
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]+	326.175076	178.0
[M+Na]+	348.157018	183.7
[M-H]-	324.160524	183.4
[M+NH4]+	343.201623	191.2
[M+K]+	364.130958	179.9
[M+H-H2O]+	308.165060	170.5
[M+HCOO]-	370.166001	197.3
[M+CH3COO]-	384.181651	212.1
[M+Na-2H]-	346.142466	179.2
[M]+	325.16725142	178.9
[M]-	325.16834858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.