CID 23274411

L-valine, n-l-methionyl-, radical ion(1-)

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₃S

SMILES

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

InChI

InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)

InChIKey

BJFJQOMZCSHBMY-UHFFFAOYSA-N

Compound name

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 63
Patents: 248.11946 Da
Monoisotopic Mass: -2.5
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]+	249.126736	160.2
[M+Na]+	271.108678	162.3
[M-H]-	247.112184	157.7
[M+NH4]+	266.153283	175.6
[M+K]+	287.082618	161.2
[M+H-H2O]+	231.116720	153.6
[M+HCOO]-	293.117661	172.7
[M+CH3COO]-	307.133311	197.8
[M+Na-2H]-	269.094126	155.3
[M]+	248.11891142	159.9
[M]-	248.12000858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe