CID 129630579

Thiostatin

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CC(C)C[C@@H]([C@H](CC(=O)S)O)N

InChI

InChI=1S/C8H17NO2S/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1

InChIKey

VQLRGRRXGZBIBG-BQBZGAKWSA-N

Compound name

(3S,4S)-4-amino-3-hydroxy-6-methylheptanethioic S-acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2068
References: 0
Patents: 191.098 Da
Monoisotopic Mass: 0.4
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]+	192.10528	144.8
[M+Na]+	214.08722	150.7
[M+NH4]+	209.13182	151.1
[M+K]+	230.06116	146.6
[M-H]-	190.09072	142.8
[M+Na-2H]-	212.07267	144.7
[M]+	191.09745	145.0
[M]-	191.09855	145.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.