CID 25010767

Pentahomomethionine

Structural Information

Molecular Formula

C₁₀H₂₁NO₂S

SMILES

CSCCCCCCCC(C(=O)O)N

InChI

InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)

InChIKey

GYYOKOIBHIWNHE-UHFFFAOYSA-N

Compound name

2-amino-9-methylsulfanylnonanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 4
Patents: 219.1293 Da
Monoisotopic Mass: -0.2
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]+	220.13658	153.3
[M+Na]+	242.11852	157.0
[M-H]-	218.12202	150.8
[M+NH4]+	237.16312	170.8
[M+K]+	258.09246	154.4
[M+H-H2O]+	202.12656	147.3
[M+HCOO]-	264.12750	167.6
[M+CH3COO]-	278.14315	189.3
[M+Na-2H]-	240.10397	151.3
[M]+	219.12875	155.2
[M]-	219.12985	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe