PubChemLite - Pe-nme(15:0/22:2(13z,16z)) (C43H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44-3)39-49-42(45)35-33-31-29-27-25-17-15-13-11-9-7-5-2/h12,14,18-19,41,44H,4-11,13,15-17,20-40H2,1-3H3,(H,47,48)/b14-12-,19-18-

InChIKey

IFZSUKFPSRMMKT-DUZKARGPSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	772.58508	291.5
[M+Na]+	794.56702	294.4
[M-H]-	770.57052	282.3
[M+NH4]+	789.61162	297.2
[M+K]+	810.54096	297.1
[M+H-H2O]+	754.57506	281.5
[M+HCOO]-	816.57600	291.7
[M+CH3COO]-	830.59165	294.2
[M+Na-2H]-	792.55247	269.3
[M]+	771.57725	288.9
[M]-	771.57835	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.58508

291.5

[M+Na]+

794.56702

294.4

[M-H]-

770.57052

282.3

[M+NH4]+

789.61162

297.2

[M+K]+

810.54096

297.1

[M+H-H2O]+

754.57506

281.5

[M+HCOO]-

816.57600

291.7

[M+CH3COO]-

830.59165

294.2

[M+Na-2H]-

792.55247

269.3

[M]+

771.57725

288.9

[M]-

771.57835

288.9

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

Pe-nme(15:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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