CID 165799460

3-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylbutanoic acid

Structural Information

Molecular Formula

C₁₂H₂₁NO₄

SMILES

CC(C)(C)OC(=O)NC(C)(CC(=O)O)C1CC1

InChI

InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-12(4,7-9(14)15)8-5-6-8/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)

InChIKey

XEXXPUQIIPFZGG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.14706 Da
Monoisotopic Mass: 1.4
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]+	244.154336	154.0
[M+Na]+	266.136278	160.4
[M-H]-	242.139784	157.0
[M+NH4]+	261.180883	166.0
[M+K]+	282.110218	158.4
[M+H-H2O]+	226.144320	149.0
[M+HCOO]-	288.145261	172.1
[M+CH3COO]-	302.160911	195.4
[M+Na-2H]-	264.121726	158.1
[M]+	243.14651142	158.2
[M]-	243.14760858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.