CID 480046

3-(ethyldisulfanyl)-l-alanine

Structural Information

Molecular Formula

C₅H₁₁NO₂S₂

SMILES

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

InChI

InChI=1S/C5H11NO2S2/c1-2-9-10-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

InChIKey

YIMFYOCZTDBZJL-BYPYZUCNSA-N

Compound name

(2R)-2-amino-3-(ethyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 181.02312 Da
Monoisotopic Mass: -2.3
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]+	182.03040	136.0
[M+Na]+	204.01234	141.3
[M-H]-	180.01584	133.8
[M+NH4]+	199.05694	154.7
[M+K]+	219.98628	138.1
[M+H-H2O]+	164.02038	130.3
[M+HCOO]-	226.02132	145.6
[M+CH3COO]-	240.03697	179.2
[M+Na-2H]-	201.99779	134.4
[M]+	181.02257	136.5
[M]-	181.02367	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe