PubChemLite - Pe-nme(16:0/18:1(11z)) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h14,16,38,41H,4-13,15,17-37H2,1-3H3,(H,44,45)/b16-14-

InChIKey

ROARNVGCLDIFFV-PEZBUJJGSA-N

Compound name

[1-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-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]+	732.55378	283.4
[M+Na]+	754.53572	286.4
[M+NH4]+	749.58032	288.5
[M+K]+	770.50966	286.7
[M-H]-	730.53922	273.3
[M+Na-2H]-	752.52117	282.5
[M]+	731.54595	282.1
[M]-	731.54705	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.55378

283.4

[M+Na]+

754.53572

286.4

[M+NH4]+

749.58032

288.5

[M+K]+

770.50966

286.7

[M-H]-

730.53922

273.3

[M+Na-2H]-

752.52117

282.5

[M]+

731.54595

282.1

[M]-

731.54705

282.1

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

Pe-nme(16:0/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe