CID 15991574

Beta-hydroxyasparagine

Structural Information

Molecular Formula

C₄H₈N₂O₄

SMILES

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

InChI

InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1

InChIKey

VQTLPSCRBFYDNX-LWMBPPNESA-N

Compound name

(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 225
Patents: 148.0484 Da
Monoisotopic Mass: -5.1
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]+	149.05568	129.6
[M+Na]+	171.03762	134.5
[M-H]-	147.04112	126.3
[M+NH4]+	166.08222	147.6
[M+K]+	187.01156	134.9
[M+H-H2O]+	131.04566	124.4
[M+HCOO]-	193.04660	149.0
[M+CH3COO]-	207.06225	175.1
[M+Na-2H]-	169.02307	129.6
[M]+	148.04785	124.2
[M]-	148.04895	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe