PubChemLite - Pe-nme2(14:0/18:3(6z,9z,12z)) (C39H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H72NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h13,15,18-19,22,24,37H,5-12,14,16-17,20-21,23,25-36H2,1-4H3,(H,43,44)/b15-13-,19-18-,24-22-

InChIKey

ODSYFCFCTNWBOH-ISWRZFRKSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	714.50688	278.4
[M+Na]+	736.48882	284.2
[M-H]-	712.49232	273.7
[M+NH4]+	731.53342	288.5
[M+K]+	752.46276	285.2
[M+H-H2O]+	696.49686	270.7
[M+HCOO]-	758.49780	280.3
[M+CH3COO]-	772.51345	285.1
[M+Na-2H]-	734.47427	259.7
[M]+	713.49905	276.9
[M]-	713.50015	276.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.50688

278.4

[M+Na]+

736.48882

284.2

[M-H]-

712.49232

273.7

[M+NH4]+

731.53342

288.5

[M+K]+

752.46276

285.2

[M+H-H2O]+

696.49686

270.7

[M+HCOO]-

758.49780

280.3

[M+CH3COO]-

772.51345

285.1

[M+Na-2H]-

734.47427

259.7

[M]+

713.49905

276.9

[M]-

713.50015

276.9

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

Pe-nme2(14:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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