PubChemLite - Pe(15:0/21:0) (C41H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZFLJLNBPMQYPNJ-LDLOPFEMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate

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]+	748.58508	284.2
[M+Na]+	770.56702	286.1
[M-H]-	746.57052	273.7
[M+NH4]+	765.61162	288.3
[M+K]+	786.54096	288.7
[M+H-H2O]+	730.57506	273.9
[M+HCOO]-	792.57600	282.8
[M+CH3COO]-	806.59165	290.9
[M+Na-2H]-	768.55247	261.9
[M]+	747.57725	280.9
[M]-	747.57835	280.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.58508

284.2

[M+Na]+

770.56702

286.1

[M-H]-

746.57052

273.7

[M+NH4]+

765.61162

288.3

[M+K]+

786.54096

288.7

[M+H-H2O]+

730.57506

273.9

[M+HCOO]-

792.57600

282.8

[M+CH3COO]-

806.59165

290.9

[M+Na-2H]-

768.55247

261.9

[M]+

747.57725

280.9

[M]-

747.57835

280.9

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

Pe(15:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe