CID 53480673

L-beta-aspartyl-l-serine

Structural Information

Molecular Formula

C₇H₁₂N₂O₆

SMILES

C(C(C(=O)O)N)C(=O)NC(CO)C(=O)O

InChI

InChI=1S/C7H12N2O6/c8-3(6(12)13)1-5(11)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,11)(H,12,13)(H,14,15)

InChIKey

NXUUVXVCYTVIQQ-UHFFFAOYSA-N

Compound name

2-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 220.06953 Da
Monoisotopic Mass: -5.2
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]+	221.07681	147.3
[M+Na]+	243.05875	149.6
[M+NH4]+	238.10335	149.1
[M+K]+	259.03269	151.5
[M-H]-	219.06225	141.3
[M+Na-2H]-	241.04420	144.1
[M]+	220.06898	144.7
[M]-	220.07008	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe