CID 46937099

S-nonyl-cysteine

Structural Information

Molecular Formula

C₁₂H₂₅NO₂S

SMILES

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

InChI

InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1

InChIKey

NYQGIUKEPYHDNY-NSHDSACASA-N

Compound name

(2R)-2-amino-3-nonylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 247.1606 Da
Monoisotopic Mass: 1.2
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]+	248.16788	162.0
[M+Na]+	270.14982	164.9
[M-H]-	246.15332	159.1
[M+NH4]+	265.19442	178.3
[M+K]+	286.12376	161.8
[M+H-H2O]+	230.15786	155.6
[M+HCOO]-	292.15880	175.7
[M+CH3COO]-	306.17445	195.3
[M+Na-2H]-	268.13527	159.0
[M]+	247.16005	164.6
[M]-	247.16115	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe