CID 116224009

2-((tert-butoxycarbonyl)amino)-3-cyclobutyl-2-methylpropanoic acid

Structural Information

Molecular Formula

C₁₃H₂₃NO₄

SMILES

CC(C)(C)OC(=O)NC(C)(CC1CCC1)C(=O)O

InChI

InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(4,10(15)16)8-9-6-5-7-9/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)

InChIKey

DJUHICOKJAYLEY-UHFFFAOYSA-N

Compound name

3-cyclobutyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.16272 Da
Monoisotopic Mass: 2.8
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]+	258.169996	164.4
[M+Na]+	280.151938	165.9
[M-H]-	256.155444	165.6
[M+NH4]+	275.196543	173.5
[M+K]+	296.125878	169.0
[M+H-H2O]+	240.159980	153.5
[M+HCOO]-	302.160921	179.6
[M+CH3COO]-	316.176571	198.2
[M+Na-2H]-	278.137386	166.2
[M]+	257.16217142	172.8
[M]-	257.16326858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.