CID 68707

Letosteine

Structural Information

Molecular Formula

C₁₀H₁₇NO₄S₂

SMILES

CCOC(=O)CSCCC1NC(CS1)C(=O)O

InChI

InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)

InChIKey

IKOCLISPVJZJEA-UHFFFAOYSA-N

Compound name

2-[2-(2-ethoxy-2-oxoethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 2311
Patents: 279.0599 Da
Monoisotopic Mass: -1.0
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]+	280.06718	162.2
[M+Na]+	302.04912	166.7
[M-H]-	278.05262	160.6
[M+NH4]+	297.09372	177.6
[M+K]+	318.02306	162.9
[M+H-H2O]+	262.05716	156.5
[M+HCOO]-	324.05810	168.2
[M+CH3COO]-	338.07375	189.7
[M+Na-2H]-	300.03457	157.4
[M]+	279.05935	163.7
[M]-	279.06045	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe