PubChemLite - 1-pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine (C40H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1

InChIKey

NJGIRBISCGPRPF-KXQOOQHDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-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]+	734.56941	281.0
[M+Na]+	756.55135	283.1
[M-H]-	732.55485	270.9
[M+NH4]+	751.59595	285.0
[M+K]+	772.52529	285.2
[M+H-H2O]+	716.55939	270.8
[M+HCOO]-	778.56033	280.0
[M+CH3COO]-	792.57598	288.2
[M+Na-2H]-	754.53680	259.0
[M]+	733.56158	277.5
[M]-	733.56268	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.56941

281.0

[M+Na]+

756.55135

283.1

[M-H]-

732.55485

270.9

[M+NH4]+

751.59595

285.0

[M+K]+

772.52529

285.2

[M+H-H2O]+

716.55939

270.8

[M+HCOO]-

778.56033

280.0

[M+CH3COO]-

792.57598

288.2

[M+Na-2H]-

754.53680

259.0

[M]+

733.56158

277.5

[M]-

733.56268

277.5

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

1-pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe