PubChemLite - Pe-nme(22:1(13z)/22:2(13z,16z)) (C50H94NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H94NO8P/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/h13,15,18-21,48,51H,4-12,14,16-17,22-47H2,1-3H3,(H,54,55)/b15-13-,20-18-,21-19-

InChIKey

RELHRRKALIAQIO-MXLPAPOISA-N

Compound name

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (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]+	868.67898	311.0
[M+Na]+	890.66092	313.4
[M-H]-	866.66442	300.1
[M+NH4]+	885.70552	317.0
[M+K]+	906.63486	318.5
[M+H-H2O]+	850.66896	300.5
[M+HCOO]-	912.66990	309.4
[M+CH3COO]-	926.68555	311.1
[M+Na-2H]-	888.64637	286.7
[M]+	867.67115	309.1
[M]-	867.67225	309.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.67898

311.0

[M+Na]+

890.66092

313.4

[M-H]-

866.66442

300.1

[M+NH4]+

885.70552

317.0

[M+K]+

906.63486

318.5

[M+H-H2O]+

850.66896

300.5

[M+HCOO]-

912.66990

309.4

[M+CH3COO]-

926.68555

311.1

[M+Na-2H]-

888.64637

286.7

[M]+

867.67115

309.1

[M]-

867.67225

309.1

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

Pe-nme(22:1(13z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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