PubChemLite - Pe-nme(22:0/22:2(13z,16z)) (C50H96NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C50H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,48,51H,4-12,14,16-18,20,22-47H2,1-3H3,(H,54,55)/b15-13-,21-19-

InChIKey

MXVZDNQRZSYDQA-RYKNKZFFSA-N

Compound name

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] docosanoate

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]+	870.69468	313.1
[M+Na]+	892.67662	314.8
[M-H]-	868.68012	301.3
[M+NH4]+	887.72122	318.7
[M+K]+	908.65056	320.4
[M+H-H2O]+	852.68466	302.5
[M+HCOO]-	914.68560	310.6
[M+CH3COO]-	928.70125	312.2
[M+Na-2H]-	890.66207	288.3
[M]+	869.68685	311.4
[M]-	869.68795	311.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

870.69468

313.1

[M+Na]+

892.67662

314.8

[M-H]-

868.68012

301.3

[M+NH4]+

887.72122

318.7

[M+K]+

908.65056

320.4

[M+H-H2O]+

852.68466

302.5

[M+HCOO]-

914.68560

310.6

[M+CH3COO]-

928.70125

312.2

[M+Na-2H]-

890.66207

288.3

[M]+

869.68685

311.4

[M]-

869.68795

311.4

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

Pe-nme(22:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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