CID 6267

L-asparagine

Structural Information

Molecular Formula

C₄H₈N₂O₃

SMILES

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

InChI

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

InChIKey

DCXYFEDJOCDNAF-REOHCLBHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 11285
References: 174541
Patents: 132.0535 Da
Monoisotopic Mass: -3.4
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]+	133.06078	126.3
[M+Na]+	155.04272	131.9
[M-H]-	131.04622	124.4
[M+NH4]+	150.08732	145.9
[M+K]+	171.01666	132.1
[M+H-H2O]+	115.05076	121.1
[M+HCOO]-	177.05170	148.0
[M+CH3COO]-	191.06735	174.1
[M+Na-2H]-	153.02817	128.1
[M]+	132.05295	122.0
[M]-	132.05405	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe