CID 486207

N-palmitoyl methionine

Structural Information

Molecular Formula

C₂₁H₄₁NO₃S

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O

InChI

InChI=1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1

InChIKey

FCVASHHBGGKTGT-IBGZPJMESA-N

Compound name

(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 387.2807 Da
Monoisotopic Mass: 7.5
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]+	388.28798	203.0
[M+Na]+	410.26992	201.9
[M-H]-	386.27342	198.9
[M+NH4]+	405.31452	213.7
[M+K]+	426.24386	197.4
[M+H-H2O]+	370.27796	194.9
[M+HCOO]-	432.27890	213.8
[M+CH3COO]-	446.29455	223.7
[M+Na-2H]-	408.25537	195.8
[M]+	387.28015	209.9
[M]-	387.28125	209.9

Literature stripe

literature stripe

Patent stripe

patents stripe