CID 10329618

S-methyl-d-penicillamine

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1

InChIKey

XSMLYGQTOGLZDA-BYPYZUCNSA-N

Compound name

(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 163.0667 Da
Monoisotopic Mass: -2.1
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]+	164.07398	136.9
[M+Na]+	186.05592	143.6
[M+NH4]+	181.10052	143.5
[M+K]+	202.02986	139.4
[M-H]-	162.05942	134.8
[M+Na-2H]-	184.04137	137.7
[M]+	163.06615	137.3
[M]-	163.06725	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe