CID 6106

L-leucine

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

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

InChI

InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

InChIKey

ROHFNLRQFUQHCH-YFKPBYRVSA-N

Compound name

(2S)-2-amino-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 41307
References: 135342
Patents: 131.09464 Da
Monoisotopic Mass: -1.5
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]+	132.101916	130.1
[M+Na]+	154.083858	135.6
[M-H]-	130.087364	128.6
[M+NH4]+	149.128463	150.7
[M+K]+	170.057798	135.8
[M+H-H2O]+	114.091900	125.4
[M+HCOO]-	176.092841	150.4
[M+CH3COO]-	190.108491	174.4
[M+Na-2H]-	152.069306	131.8
[M]+	131.09409142	127.7
[M]-	131.09518858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe