CID 14210831

N-octadecanoyl-l-alanine

Structural Information

Molecular Formula

C₂₁H₄₁NO₃

SMILES

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

InChI

InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1

InChIKey

UYZIMGIUGBXMOC-IBGZPJMESA-N

Compound name

(2S)-2-(octadecanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 156
Patents: 355.30865 Da
Monoisotopic Mass: 7.9
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]+	356.315926	199.0
[M+Na]+	378.297868	198.5
[M-H]-	354.301374	195.2
[M+NH4]+	373.342473	210.8
[M+K]+	394.271808	195.2
[M+H-H2O]+	338.305910	191.4
[M+HCOO]-	400.306851	215.5
[M+CH3COO]-	414.322501	220.3
[M+Na-2H]-	376.283316	194.1
[M]+	355.30810142	204.1
[M]-	355.30919858	204.1

Literature stripe

literature stripe

Patent stripe

patents stripe