PubChemLite - Pe-nme2(18:4(6z,9z,12z,15z)/15:0) (C40H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C40H72NO8P/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3)4)49-40(43)33-31-29-27-25-22-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,23-24,38H,5-6,8,10-12,14,16-18,21-22,25-37H2,1-4H3,(H,44,45)/b9-7-,15-13-,20-19-,24-23-

InChIKey

BBHGYXYHCVSRRF-QRLDEONSSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	726.50688	279.9
[M+Na]+	748.48882	286.2
[M-H]-	724.49232	275.6
[M+NH4]+	743.53342	290.3
[M+K]+	764.46276	287.1
[M+H-H2O]+	708.49686	272.2
[M+HCOO]-	770.49780	282.2
[M+CH3COO]-	784.51345	286.5
[M+Na-2H]-	746.47427	261.2
[M]+	725.49905	278.3
[M]-	725.50015	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.50688

279.9

[M+Na]+

748.48882

286.2

[M-H]-

724.49232

275.6

[M+NH4]+

743.53342

290.3

[M+K]+

764.46276

287.1

[M+H-H2O]+

708.49686

272.2

[M+HCOO]-

770.49780

282.2

[M+CH3COO]-

784.51345

286.5

[M+Na-2H]-

746.47427

261.2

[M]+

725.49905

278.3

[M]-

725.50015

278.3

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

Pe-nme2(18:4(6z,9z,12z,15z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe