PubChemLite - Pe-nme2(20:0/22:2(13z,16z)) (C49H94NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H94NO8P/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/h13,15,19,21,47H,5-12,14,16-18,20,22-46H2,1-4H3,(H,53,54)/b15-13-,21-19-

InChIKey

BKHVYVDYFUUUFM-RYKNKZFFSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-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]+	856.67898	311.9
[M+Na]+	878.66092	315.4
[M-H]-	854.66442	302.5
[M+NH4]+	873.70552	321.5
[M+K]+	894.63486	321.0
[M+H-H2O]+	838.66896	303.2
[M+HCOO]-	900.66990	309.1
[M+CH3COO]-	914.68555	312.2
[M+Na-2H]-	876.64637	288.8
[M]+	855.67115	311.7
[M]-	855.67225	311.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

856.67898

311.9

[M+Na]+

878.66092

315.4

[M-H]-

854.66442

302.5

[M+NH4]+

873.70552

321.5

[M+K]+

894.63486

321.0

[M+H-H2O]+

838.66896

303.2

[M+HCOO]-

900.66990

309.1

[M+CH3COO]-

914.68555

312.2

[M+Na-2H]-

876.64637

288.8

[M]+

855.67115

311.7

[M]-

855.67225

311.7

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

Pe-nme2(20:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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