PubChemLite - Pe-nme2(18:0/22:1(13z)) (C47H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C47H92NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h19,21,45H,5-18,20,22-44H2,1-4H3,(H,51,52)/b21-19-

InChIKey

QJJBUDFGEKAPPR-VZCXRCSSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-13-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]+	830.66335	307.8
[M+Na]+	852.64529	311.0
[M-H]-	828.64879	298.3
[M+NH4]+	847.68989	317.1
[M+K]+	868.61923	316.3
[M+H-H2O]+	812.65333	299.2
[M+HCOO]-	874.65427	304.9
[M+CH3COO]-	888.66992	308.3
[M+Na-2H]-	850.63074	284.9
[M]+	829.65552	307.5
[M]-	829.65662	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.66335

307.8

[M+Na]+

852.64529

311.0

[M-H]-

828.64879

298.3

[M+NH4]+

847.68989

317.1

[M+K]+

868.61923

316.3

[M+H-H2O]+

812.65333

299.2

[M+HCOO]-

874.65427

304.9

[M+CH3COO]-

888.66992

308.3

[M+Na-2H]-

850.63074

284.9

[M]+

829.65552

307.5

[M]-

829.65662

307.5

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

Pe-nme2(18:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe