PubChemLite - Pe-nme(18:3(9z,12z,15z)/18:4(6z,9z,12z,15z)) (C42H70NO8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C42H70NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,25,27,40,43H,4-5,10-11,16-17,22-24,26,28-39H2,1-3H3,(H,46,47)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,27-25-

InChIKey

CXJLAPNQSUHDKV-ATUBEQABSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	748.49118	279.2
[M+Na]+	770.47312	285.4
[M-H]-	746.47662	274.7
[M+NH4]+	765.51772	286.6
[M+K]+	786.44706	285.3
[M+H-H2O]+	730.48116	269.7
[M+HCOO]-	792.48210	284.1
[M+CH3COO]-	806.49775	285.5
[M+Na-2H]-	768.45857	259.9
[M]+	747.48335	275.6
[M]-	747.48445	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.49118

279.2

[M+Na]+

770.47312

285.4

[M-H]-

746.47662

274.7

[M+NH4]+

765.51772

286.6

[M+K]+

786.44706

285.3

[M+H-H2O]+

730.48116

269.7

[M+HCOO]-

792.48210

284.1

[M+CH3COO]-

806.49775

285.5

[M+Na-2H]-

768.45857

259.9

[M]+

747.48335

275.6

[M]-

747.48445

275.6

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

Pe-nme(18:3(9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe