CID 439258

L-cystathionine

Structural Information

Molecular Formula

C₇H₁₄N₂O₄S

SMILES

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

InChI

InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

InChIKey

ILRYLPWNYFXEMH-WHFBIAKZSA-N

Compound name

(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1236
References: 12111
Patents: 222.06743 Da
Monoisotopic Mass: -6.0
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]+	223.074706	149.3
[M+Na]+	245.056648	152.2
[M-H]-	221.060154	145.0
[M+NH4]+	240.101253	164.5
[M+K]+	261.030588	150.5
[M+H-H2O]+	205.064690	142.9
[M+HCOO]-	267.065631	161.8
[M+CH3COO]-	281.081281	187.9
[M+Na-2H]-	243.042096	145.5
[M]+	222.06688142	147.0
[M]-	222.06797858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe