CID 25010766

Hexahomomethionine

Structural Information

Molecular Formula

C₁₁H₂₃NO₂S

SMILES

CSCCCCCCCCC(C(=O)O)N

InChI

InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)

InChIKey

XVGBKWQWYRNGDG-UHFFFAOYSA-N

Compound name

2-amino-10-methylsulfanyldecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 19
Patents: 233.14494 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]+	234.152216	157.7
[M+Na]+	256.134158	161.0
[M-H]-	232.137664	155.0
[M+NH4]+	251.178763	174.6
[M+K]+	272.108098	158.1
[M+H-H2O]+	216.142200	151.4
[M+HCOO]-	278.143141	171.7
[M+CH3COO]-	292.158791	192.3
[M+Na-2H]-	254.119606	155.1
[M]+	233.14439142	159.9
[M]-	233.14548858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe