Pe-nme2(22:5(4z,7z,10z,13z,16z)/16:1(9z)) (C45H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-25-18-16-14-12-10-8-6-2/h13,15-16,18-20,22-23,26-27,31,33,43H,5-12,14,17,21,24-25,28-30,32,34-42H2,1-4H3,(H,49,50)/b15-13-,18-16-,20-19-,23-22-,27-26-,33-31-

InChIKey

SHSWUSMGTIERMO-GIPNEVIVSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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	292.5
[M+Na]+	814.535718	299.1
[M-H]-	790.539224	288.0
[M+NH4]+	809.580323	303.5
[M+K]+	830.509658	301.2
[M+H-H2O]+	774.543760	284.4
[M+HCOO]-	836.544701	294.6
[M+CH3COO]-	850.560351	297.3
[M+Na-2H]-	812.521166	272.9
[M]+	791.54595142	291.0
[M]-	791.54704858	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.553776

292.5

[M+Na]+

814.535718

299.1

[M-H]-

790.539224

288.0

[M+NH4]+

809.580323

303.5

[M+K]+

830.509658

301.2

[M+H-H2O]+

774.543760

284.4

[M+HCOO]-

836.544701

294.6

[M+CH3COO]-

850.560351

297.3

[M+Na-2H]-

812.521166

272.9

[M]+

791.54595142

291.0

[M]-

791.54704858

291.0

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

Pe-nme2(22:5(4z,7z,10z,13z,16z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe