PubChemLite - Pe-nme2(20:2(11z,14z)/14:1(9z)) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-23-16-14-12-10-8-6-2/h12-15,18-19,39H,5-11,16-17,20-38H2,1-4H3,(H,45,46)/b14-12-,15-13-,19-18-

InChIKey

VZWAZALUZALAJQ-LXUIFYRWSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]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]+	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(20:2(11z,14z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe