CID 151008

N-palmitoylglycine

Structural Information

Molecular Formula

C₁₈H₃₅NO₃

SMILES

CCCCCCCCCCCCCCCC(=O)NCC(=O)O

InChI

InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

InChIKey

KVTFEOAKFFQCCX-UHFFFAOYSA-N

Compound name

2-(hexadecanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 27
References: 1858
Patents: 313.2617 Da
Monoisotopic Mass: 6.5
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]+	314.268976	184.9
[M+Na]+	336.250918	185.9
[M-H]-	312.254424	181.6
[M+NH4]+	331.295523	198.4
[M+K]+	352.224858	182.8
[M+H-H2O]+	296.258960	177.7
[M+HCOO]-	358.259901	203.4
[M+CH3COO]-	372.275551	210.6
[M+Na-2H]-	334.236366	182.8
[M]+	313.26115142	189.5
[M]-	313.26224858	189.5

Literature stripe

literature stripe

Patent stripe

patents stripe