1-hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine (C41H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

InChIKey

ZFCOGJGXPSVFIM-LDLOPFEMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate

Related CIDs

2D Structure

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]+	748.585076	284.2
[M+Na]+	770.567018	286.1
[M-H]-	746.570524	273.7
[M+NH4]+	765.611623	288.3
[M+K]+	786.540958	288.7
[M+H-H2O]+	730.575060	273.9
[M+HCOO]-	792.576001	282.8
[M+CH3COO]-	806.591651	290.9
[M+Na-2H]-	768.552466	261.9
[M]+	747.57725142	280.9
[M]-	747.57834858	280.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.585076

284.2

[M+Na]+

770.567018

286.1

[M-H]-

746.570524

273.7

[M+NH4]+

765.611623

288.3

[M+K]+

786.540958

288.7

[M+H-H2O]+

730.575060

273.9

[M+HCOO]-

792.576001

282.8

[M+CH3COO]-

806.591651

290.9

[M+Na-2H]-

768.552466

261.9

[M]+

747.57725142

280.9

[M]-

747.57834858

280.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe