PubChemLite - Pe-nme(22:4(7z,10z,13z,16z)/24:1(15z)) (C52H94NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C52H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,26,28,32,34,50,53H,4-12,14,16-17,22-25,27,29-31,33,35-49H2,1-3H3,(H,56,57)/b15-13-,20-18-,21-19-,28-26-,34-32-

InChIKey

GMJGVFXRZXEUBL-VSGCRKQTSA-N

Compound name

[1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	892.67898	313.1
[M+Na]+	914.66092	316.3
[M-H]-	890.66442	303.0
[M+NH4]+	909.70552	319.7
[M+K]+	930.63486	321.4
[M+H-H2O]+	874.66896	302.5
[M+HCOO]-	936.66990	312.5
[M+CH3COO]-	950.68555	314.0
[M+Na-2H]-	912.64637	289.1
[M]+	891.67115	311.1
[M]-	891.67225	311.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

892.67898

313.1

[M+Na]+

914.66092

316.3

[M-H]-

890.66442

303.0

[M+NH4]+

909.70552

319.7

[M+K]+

930.63486

321.4

[M+H-H2O]+

874.66896

302.5

[M+HCOO]-

936.66990

312.5

[M+CH3COO]-

950.68555

314.0

[M+Na-2H]-

912.64637

289.1

[M]+

891.67115

311.1

[M]-

891.67225

311.1

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

Pe-nme(22:4(7z,10z,13z,16z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe