PubChemLite - Pe-nme2(16:0/22:6(4z,7z,10z,13z,16z,19z)) (C45H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,32,34,43H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,35-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-

InChIKey

MAEOLZGXEMAHLZ-XNTSSJFKSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	792.55378	292.5
[M+Na]+	814.53572	299.1
[M-H]-	790.53922	288.0
[M+NH4]+	809.58032	303.5
[M+K]+	830.50966	301.2
[M+H-H2O]+	774.54376	284.4
[M+HCOO]-	836.54470	294.6
[M+CH3COO]-	850.56035	297.3
[M+Na-2H]-	812.52117	272.9
[M]+	791.54595	291.0
[M]-	791.54705	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.55378

292.5

[M+Na]+

814.53572

299.1

[M-H]-

790.53922

288.0

[M+NH4]+

809.58032

303.5

[M+K]+

830.50966

301.2

[M+H-H2O]+

774.54376

284.4

[M+HCOO]-

836.54470

294.6

[M+CH3COO]-

850.56035

297.3

[M+Na-2H]-

812.52117

272.9

[M]+

791.54595

291.0

[M]-

791.54705

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(16:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe