CID 44237249

L-tetrahomomethionine

Structural Information

Molecular Formula

C₉H₁₉NO₂S

SMILES

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

InChI

InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1

InChIKey

NBXNZQFZGOQQPE-MRVPVSSYSA-N

Compound name

(2R)-2-amino-8-methylsulfanyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 205.11365 Da
Monoisotopic Mass: -0.7
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]+	206.12093	149.0
[M+Na]+	228.10287	153.1
[M-H]-	204.10637	146.6
[M+NH4]+	223.14747	167.0
[M+K]+	244.07681	150.7
[M+H-H2O]+	188.11091	143.1
[M+HCOO]-	250.11185	163.6
[M+CH3COO]-	264.12750	186.3
[M+Na-2H]-	226.08832	147.4
[M]+	205.11310	150.4
[M]-	205.11420	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.