CID 5960

L-aspartic acid

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

InChIKey

CKLJMWTZIZZHCS-REOHCLBHSA-N

Compound name

(2S)-2-aminobutanedioic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 49421
References: 188246
Patents: 133.0375 Da
Monoisotopic Mass: -2.8
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]+	134.04478	125.6
[M+Na]+	156.02672	132.0
[M+NH4]+	151.07132	130.6
[M+K]+	172.00066	131.2
[M-H]-	132.03022	122.0
[M+Na-2H]-	154.01217	125.9
[M]+	133.03695	124.7
[M]-	133.03805	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe