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

10
Annotation Hits: 49555
References: 222127
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	125.1
[M+Na]+	156.02672	131.2
[M-H]-	132.03022	122.4
[M+NH4]+	151.07132	144.6
[M+K]+	172.00066	131.3
[M+H-H2O]+	116.03476	120.5
[M+HCOO]-	178.03570	145.2
[M+CH3COO]-	192.05135	169.2
[M+Na-2H]-	154.01217	127.4
[M]+	133.03695	122.3
[M]-	133.03805	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe