Pe(20:2(11z,14z)/20:4(5z,8z,11z,14z)) (C45H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

HVIQRJQJMVZXSV-IXMIJUINSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

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(20:2(11z,14z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe