CID 10889901

Desmethyl lacosamide

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CC(=O)N[C@H](CO)C(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C12H16N2O3/c1-9(16)14-11(8-15)12(17)13-7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3,(H,13,17)(H,14,16)/t11-/m1/s1

InChIKey

XRKSCJLQKGLSKU-LLVKDONJSA-N

Compound name

(2R)-2-acetamido-N-benzyl-3-hydroxypropanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 65
Patents: 236.11609 Da
Monoisotopic Mass: -0.3
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]+	237.12337	154.5
[M+Na]+	259.10531	158.2
[M-H]-	235.10881	156.2
[M+NH4]+	254.14991	170.4
[M+K]+	275.07925	156.5
[M+H-H2O]+	219.11335	147.4
[M+HCOO]-	281.11429	176.7
[M+CH3COO]-	295.12994	193.5
[M+Na-2H]-	257.09076	157.4
[M]+	236.11554	152.9
[M]-	236.11664	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe