CID 54271493

2-{[(tert-butoxy)carbonyl]amino}-2-phenylbutanoic acid

Structural Information

Molecular Formula

C₁₅H₂₁NO₄

SMILES

CCC(C1=CC=CC=C1)(C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C15H21NO4/c1-5-15(12(17)18,11-9-7-6-8-10-11)16-13(19)20-14(2,3)4/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)

InChIKey

RKLKOGAAGTUGAE-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 279.14706 Da
Monoisotopic Mass: 2.9
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]+	280.154336	165.2
[M+Na]+	302.136278	169.6
[M-H]-	278.139784	167.1
[M+NH4]+	297.180883	180.1
[M+K]+	318.110218	168.4
[M+H-H2O]+	262.144320	159.3
[M+HCOO]-	324.145261	183.5
[M+CH3COO]-	338.160911	198.7
[M+Na-2H]-	300.121726	169.7
[M]+	279.14651142	166.5
[M]-	279.14760858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe