Pe(18:2(9z,12z)/22:4(7z,10z,13z,16z)) (C45H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,43H,3-10,15-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-/m1/s1

InChIKey

FEABWDMFZNBFCT-KUVQHVNNSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	792.553776	284.7
[M+Na]+	814.535718	289.6
[M-H]-	790.539224	277.7
[M+NH4]+	809.580323	290.7
[M+K]+	830.509658	291.0
[M+H-H2O]+	774.543760	274.4
[M+HCOO]-	836.544701	286.9
[M+CH3COO]-	850.560351	294.4
[M+Na-2H]-	812.521166	263.9
[M]+	791.54595142	280.6
[M]-	791.54704858	280.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.553776

284.7

[M+Na]+

814.535718

289.6

[M-H]-

790.539224

277.7

[M+NH4]+

809.580323

290.7

[M+K]+

830.509658

291.0

[M+H-H2O]+

774.543760

274.4

[M+HCOO]-

836.544701

286.9

[M+CH3COO]-

850.560351

294.4

[M+Na-2H]-

812.521166

263.9

[M]+

791.54595142

280.6

[M]-

791.54704858

280.6

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

Pe(18:2(9z,12z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe