PubChemLite - Pe(18:0/20:0) (C43H86NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

InChIKey

TZINTCMFTOUPSN-VQJSHJPSSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-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]+	776.61641	290.6
[M+Na]+	798.59835	292.2
[M-H]-	774.60185	279.4
[M+NH4]+	793.64295	294.6
[M+K]+	814.57229	295.5
[M+H-H2O]+	758.60639	280.1
[M+HCOO]-	820.60733	288.4
[M+CH3COO]-	834.62298	296.1
[M+Na-2H]-	796.58380	267.5
[M]+	775.60858	287.5
[M]-	775.60968	287.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.61641

290.6

[M+Na]+

798.59835

292.2

[M-H]-

774.60185

279.4

[M+NH4]+

793.64295

294.6

[M+K]+

814.57229

295.5

[M+H-H2O]+

758.60639

280.1

[M+HCOO]-

820.60733

288.4

[M+CH3COO]-

834.62298

296.1

[M+Na-2H]-

796.58380

267.5

[M]+

775.60858

287.5

[M]-

775.60968

287.5

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

Pe(18:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe