CID 14878381

Methionylalanine

Structural Information

Molecular Formula

C₈H₁₆N₂O₃S

SMILES

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

InChI

InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

InChIKey

JHKXZYLNVJRAAJ-UHFFFAOYSA-N

Compound name

2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 3222
Patents: 220.08817 Da
Monoisotopic Mass: -3.5
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]+	221.09545	151.1
[M+Na]+	243.07739	154.3
[M-H]-	219.08089	148.8
[M+NH4]+	238.12199	167.7
[M+K]+	259.05133	153.1
[M+H-H2O]+	203.08543	144.7
[M+HCOO]-	265.08637	165.2
[M+CH3COO]-	279.10202	190.8
[M+Na-2H]-	241.06284	148.2
[M]+	220.08762	150.6
[M]-	220.08872	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe