Pe-nme2(15:0/18:1(11z)) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H78NO8P/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/h15,17,38H,5-14,16,18-37H2,1-4H3,(H,44,45)/b17-15-

InChIKey

HMTCQBSTOUGTHP-ICFOKQHNSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-11-enoate

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]+	732.553776	285.5
[M+Na]+	754.535718	289.9
[M-H]-	730.539224	278.7
[M+NH4]+	749.580323	294.9
[M+K]+	770.509658	292.3
[M+H-H2O]+	714.543760	277.6
[M+HCOO]-	776.544701	285.3
[M+CH3COO]-	790.560351	290.2
[M+Na-2H]-	752.521166	265.3
[M]+	731.54595142	284.4
[M]-	731.54704858	284.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.553776

285.5

[M+Na]+

754.535718

289.9

[M-H]-

730.539224

278.7

[M+NH4]+

749.580323

294.9

[M+K]+

770.509658

292.3

[M+H-H2O]+

714.543760

277.6

[M+HCOO]-

776.544701

285.3

[M+CH3COO]-

790.560351

290.2

[M+Na-2H]-

752.521166

265.3

[M]+

731.54595142

284.4

[M]-

731.54704858

284.4

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

Pe-nme2(15:0/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe