PubChemLite - Pe-nme2(20:0/22:1(13z)) (C49H96NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h19,21,47H,5-18,20,22-46H2,1-4H3,(H,53,54)/b21-19-

InChIKey

PBQFSNJWZCIWOL-VZCXRCSSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-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]+	858.69468	313.9
[M+Na]+	880.67662	316.8
[M-H]-	856.68012	303.7
[M+NH4]+	875.72122	323.2
[M+K]+	896.65056	322.9
[M+H-H2O]+	840.68466	305.2
[M+HCOO]-	902.68560	310.3
[M+CH3COO]-	916.70125	313.3
[M+Na-2H]-	878.66207	290.3
[M]+	857.68685	313.9
[M]-	857.68795	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.69468

313.9

[M+Na]+

880.67662

316.8

[M-H]-

856.68012

303.7

[M+NH4]+

875.72122

323.2

[M+K]+

896.65056

322.9

[M+H-H2O]+

840.68466

305.2

[M+HCOO]-

902.68560

310.3

[M+CH3COO]-

916.70125

313.3

[M+Na-2H]-

878.66207

290.3

[M]+

857.68685

313.9

[M]-

857.68795

313.9

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

Pe-nme2(20:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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