PubChemLite - Pe-nme2(18:2(9z,12z)/18:4(6z,9z,12z,15z)) (C43H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,26,28,41H,5-7,9,11-12,17-18,23-25,27,29-40H2,1-4H3,(H,47,48)/b10-8-,15-13-,16-14-,21-19-,22-20-,28-26-

InChIKey

CXUFVBVUOBMTIK-FFUZSSOESA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-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]+	764.52248	286.2
[M+Na]+	786.50442	293.2
[M-H]-	762.50792	282.5
[M+NH4]+	781.54902	297.2
[M+K]+	802.47836	294.4
[M+H-H2O]+	746.51246	278.3
[M+HCOO]-	808.51340	289.1
[M+CH3COO]-	822.52905	292.0
[M+Na-2H]-	784.48987	267.4
[M]+	763.51465	284.5
[M]-	763.51575	284.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.52248

286.2

[M+Na]+

786.50442

293.2

[M-H]-

762.50792

282.5

[M+NH4]+

781.54902

297.2

[M+K]+

802.47836

294.4

[M+H-H2O]+

746.51246

278.3

[M+HCOO]-

808.51340

289.1

[M+CH3COO]-

822.52905

292.0

[M+Na-2H]-

784.48987

267.4

[M]+

763.51465

284.5

[M]-

763.51575

284.5

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

Pe-nme2(18:2(9z,12z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe