PubChemLite - Pe-nme(20:2(11z,14z)/18:3(6z,9z,12z)) (C44H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h12-15,18-20,22,27,29,42,45H,4-11,16-17,21,23-26,28,30-41H2,1-3H3,(H,48,49)/b14-12-,15-13-,20-18-,22-19-,29-27-

InChIKey

ITSUSLIHBFXRBL-CPRUUMKMSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	780.55378	288.9
[M+Na]+	802.53572	293.5
[M-H]-	778.53922	281.9
[M+NH4]+	797.58032	295.5
[M+K]+	818.50966	295.2
[M+H-H2O]+	762.54376	279.0
[M+HCOO]-	824.54470	291.2
[M+CH3COO]-	838.56035	293.3
[M+Na-2H]-	800.52117	267.8
[M]+	779.54595	285.8
[M]-	779.54705	285.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.55378

288.9

[M+Na]+

802.53572

293.5

[M-H]-

778.53922

281.9

[M+NH4]+

797.58032

295.5

[M+K]+

818.50966

295.2

[M+H-H2O]+

762.54376

279.0

[M+HCOO]-

824.54470

291.2

[M+CH3COO]-

838.56035

293.3

[M+Na-2H]-

800.52117

267.8

[M]+

779.54595

285.8

[M]-

779.54705

285.8

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

Pe-nme(20:2(11z,14z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe