CID 22996654

1233517-91-3

Structural Information

Molecular Formula

C₁₁H₂₁NO₄

SMILES

CC(C)C(CNC(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)

InChIKey

IGJIQZVMCRTQQX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 231.14706 Da
Monoisotopic Mass: 1.8
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]+	232.154336	155.1
[M+Na]+	254.136278	159.2
[M-H]-	230.139784	153.7
[M+NH4]+	249.180883	172.1
[M+K]+	270.110218	160.0
[M+H-H2O]+	214.144320	150.2
[M+HCOO]-	276.145261	172.7
[M+CH3COO]-	290.160911	192.6
[M+Na-2H]-	252.121726	155.3
[M]+	231.14651142	156.6
[M]-	231.14760858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe