CID 6306

L-isoleucine

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

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

InChI

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

InChIKey

AGPKZVBTJJNPAG-WHFBIAKZSA-N

Compound name

(2S,3S)-2-amino-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 10136
References: 338846
Patents: 131.09464 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]+	132.10192	129.1
[M+Na]+	154.08386	136.5
[M+NH4]+	149.12846	135.6
[M+K]+	170.05780	133.9
[M-H]-	130.08736	127.3
[M+Na-2H]-	152.06931	130.6
[M]+	131.09409	129.1
[M]-	131.09519	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe