CID 90388

Ethyl l-asparaginate

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C6H12N2O3/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3,7H2,1H3,(H2,8,9)/t4-/m0/s1

InChIKey

ZTCCUHKCQDSJPK-BYPYZUCNSA-N

Compound name

ethyl (2S)-2,4-diamino-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 141
Patents: 160.0848 Da
Monoisotopic Mass: -1.5
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]+	161.092076	135.1
[M+Na]+	183.074018	140.4
[M-H]-	159.077524	134.4
[M+NH4]+	178.118623	154.5
[M+K]+	199.047958	141.1
[M+H-H2O]+	143.082060	129.4
[M+HCOO]-	205.083001	157.7
[M+CH3COO]-	219.098651	181.9
[M+Na-2H]-	181.059466	136.5
[M]+	160.08425142	133.5
[M]-	160.08534858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe