CID 164608

L-tert-leucine

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

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

InChI

InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1

InChIKey

NPDBDJFLKKQMCM-SCSAIBSYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 61
References: 29014
Patents: 131.09464 Da
Monoisotopic Mass: -1.8
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]+	132.10192	128.9
[M+Na]+	154.08386	135.2
[M-H]-	130.08736	127.7
[M+NH4]+	149.12846	149.8
[M+K]+	170.05780	135.3
[M+H-H2O]+	114.09190	125.0
[M+HCOO]-	176.09284	148.7
[M+CH3COO]-	190.10849	173.0
[M+Na-2H]-	152.06931	132.7
[M]+	131.09409	126.7
[M]-	131.09519	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe