PubChemLite - Pe-nme2(22:2(13z,16z)/22:5(7z,10z,13z,16z,19z)) (C51H88NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H88NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,26,28,32,34,49H,5-7,9,11-12,17-18,23-25,27,29-31,33,35-48H2,1-4H3,(H,55,56)/b10-8-,15-13-,16-14-,21-19-,22-20-,28-26-,34-32-

InChIKey

HCVWNWZFEYARRN-WHYDMFETSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-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]+	874.63204	309.2
[M+Na]+	896.61398	315.4
[M-H]-	872.61748	303.2
[M+NH4]+	891.65858	320.4
[M+K]+	912.58792	319.5
[M+H-H2O]+	856.62202	300.6
[M+HCOO]-	918.62296	309.8
[M+CH3COO]-	932.63861	311.7
[M+Na-2H]-	894.59943	287.8
[M]+	873.62421	308.3
[M]-	873.62531	308.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.63204

309.2

[M+Na]+

896.61398

315.4

[M-H]-

872.61748

303.2

[M+NH4]+

891.65858

320.4

[M+K]+

912.58792

319.5

[M+H-H2O]+

856.62202

300.6

[M+HCOO]-

918.62296

309.8

[M+CH3COO]-

932.63861

311.7

[M+Na-2H]-

894.59943

287.8

[M]+

873.62421

308.3

[M]-

873.62531

308.3

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

Pe-nme2(22:2(13z,16z)/22:5(7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe