PubChemLite - Pe-nme2(16:0/18:3(9z,12z,15z)) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H76NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,39H,5-6,8,10-12,14,16-18,21-38H2,1-4H3,(H,45,46)/b9-7-,15-13-,20-19-

InChIKey

LMMAZMAPLASHKV-WBEIKAEVSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (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]+	742.53818	284.9
[M+Na]+	764.52012	290.4
[M-H]-	740.52362	279.4
[M+NH4]+	759.56472	294.9
[M+K]+	780.49406	292.2
[M+H-H2O]+	724.52816	277.0
[M+HCOO]-	786.52910	286.0
[M+CH3COO]-	800.54475	290.4
[M+Na-2H]-	762.50557	265.4
[M]+	741.53035	283.6
[M]-	741.53145	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

284.9

[M+Na]+

764.52012

290.4

[M-H]-

740.52362

279.4

[M+NH4]+

759.56472

294.9

[M+K]+

780.49406

292.2

[M+H-H2O]+

724.52816

277.0

[M+HCOO]-

786.52910

286.0

[M+CH3COO]-

800.54475

290.4

[M+Na-2H]-

762.50557

265.4

[M]+

741.53035

283.6

[M]-

741.53145

283.6

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

Pe-nme2(16:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe