CID 2733735

Dl-beta-homoleucine

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

CC(C)CC(CC(=O)O)N

InChI

InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)

InChIKey

MLYMSIKVLAPCAK-UHFFFAOYSA-N

Compound name

3-amino-5-methylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 915
Patents: 145.11028 Da
Monoisotopic Mass: -1.7
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]+	146.11756	134.7
[M+Na]+	168.09950	139.8
[M-H]-	144.10300	133.0
[M+NH4]+	163.14410	154.8
[M+K]+	184.07344	139.7
[M+H-H2O]+	128.10754	129.9
[M+HCOO]-	190.10848	154.7
[M+CH3COO]-	204.12413	177.4
[M+Na-2H]-	166.08495	135.9
[M]+	145.10973	132.8
[M]-	145.11083	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe