CID 6287

L-valine

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

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

InChI

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

InChIKey

KZSNJWFQEVHDMF-BYPYZUCNSA-N

Compound name

(2S)-2-amino-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 21150
References: 100584
Patents: 117.07898 Da
Monoisotopic Mass: -2.3
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]+	118.08626	125.4
[M+Na]+	140.06820	131.3
[M-H]-	116.07170	124.1
[M+NH4]+	135.11280	146.5
[M+K]+	156.04214	131.8
[M+H-H2O]+	100.07624	120.9
[M+HCOO]-	162.07718	146.0
[M+CH3COO]-	176.09283	171.3
[M+Na-2H]-	138.05365	127.6
[M]+	117.07843	122.7
[M]-	117.07953	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe