PubChemLite - Pe(p-18:1(11z)/20:3(5z,8z,11z)) (C43H78NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,35,38,42H,3-13,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

InChIKey

YJEWECCYVUBXCZ-PWQUOMSQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	752.55888	279.3
[M+Na]+	774.54082	283.3
[M-H]-	750.54432	269.2
[M+NH4]+	769.58542	282.2
[M+K]+	790.51476	284.4
[M+H-H2O]+	734.54886	268.3
[M+HCOO]-	796.54980	283.1
[M+CH3COO]-	810.56545	289.2
[M+Na-2H]-	772.52627	258.0
[M]+	751.55105	274.4
[M]-	751.55215	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.55888

279.3

[M+Na]+

774.54082

283.3

[M-H]-

750.54432

269.2

[M+NH4]+

769.58542

282.2

[M+K]+

790.51476

284.4

[M+H-H2O]+

734.54886

268.3

[M+HCOO]-

796.54980

283.1

[M+CH3COO]-

810.56545

289.2

[M+Na-2H]-

772.52627

258.0

[M]+

751.55105

274.4

[M]-

751.55215

274.4

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

Pe(p-18:1(11z)/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe