CID 118276

Leu-met

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₃S

SMILES

CC(C)CC(C(=O)NC(CCSC)C(=O)O)N

InChI

InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)

InChIKey

NTISAKGPIGTIJJ-UHFFFAOYSA-N

Compound name

2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 227
Patents: 262.1351 Da
Monoisotopic Mass: -1.9
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]+	263.14238	163.4
[M+Na]+	285.12432	166.6
[M+NH4]+	280.16892	167.6
[M+K]+	301.09826	163.5
[M-H]-	261.12782	160.4
[M+Na-2H]-	283.10977	161.5
[M]+	262.13455	162.6
[M]-	262.13565	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe