PubChemLite - Pe-nme2(15:0/18:2(9z,12z)) (C40H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76NO8P/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3)4)36-46-39(42)32-30-28-26-24-22-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3,(H,44,45)/b15-13-,20-19-

InChIKey

CTNFAVGEWRZODU-SESCJMQFSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (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]+	730.53818	283.5
[M+Na]+	752.52012	288.6
[M-H]-	728.52362	277.6
[M+NH4]+	747.56472	293.2
[M+K]+	768.49406	290.5
[M+H-H2O]+	712.52816	275.7
[M+HCOO]-	774.52910	284.2
[M+CH3COO]-	788.54475	289.0
[M+Na-2H]-	750.50557	263.9
[M]+	729.53035	282.3
[M]-	729.53145	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.53818

283.5

[M+Na]+

752.52012

288.6

[M-H]-

728.52362

277.6

[M+NH4]+

747.56472

293.2

[M+K]+

768.49406

290.5

[M+H-H2O]+

712.52816

275.7

[M+HCOO]-

774.52910

284.2

[M+CH3COO]-

788.54475

289.0

[M+Na-2H]-

750.50557

263.9

[M]+

729.53035

282.3

[M]-

729.53145

282.3

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

Pe-nme2(15:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe