CID 6918732

Hydroxyisoleucine

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N

InChI

InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1

InChIKey

OSCCDBFHNMXNME-YUPRTTJUSA-N

Compound name

(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 73
References: 1763
Patents: 147.08954 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]+	148.096816	133.6
[M+Na]+	170.078758	138.5
[M-H]-	146.082264	130.7
[M+NH4]+	165.123363	152.7
[M+K]+	186.052698	138.7
[M+H-H2O]+	130.086800	129.0
[M+HCOO]-	192.087741	151.7
[M+CH3COO]-	206.103391	175.0
[M+Na-2H]-	168.064206	133.5
[M]+	147.08899142	130.2
[M]-	147.09008858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe