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

7
Annotation Hits: 1236
References: 12387
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]+	223.07471	148.9
[M+Na]+	245.05665	151.9
[M+NH4]+	240.10125	152.8
[M+K]+	261.03059	150.0
[M-H]-	221.06015	145.0
[M+Na-2H]-	243.04210	146.7
[M]+	222.06688	147.8
[M]-	222.06798	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe