PubChemLite - Pe-nme2(18:0/22:2(13z,16z)) (C47H90NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H90NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13,15,19,21,45H,5-12,14,16-18,20,22-44H2,1-4H3,(H,51,52)/b15-13-,21-19-

InChIKey

QKEQINICOUJZSN-RYKNKZFFSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-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]+	828.64768	305.8
[M+Na]+	850.62962	309.6
[M-H]-	826.63312	297.1
[M+NH4]+	845.67422	315.4
[M+K]+	866.60356	314.4
[M+H-H2O]+	810.63766	297.3
[M+HCOO]-	872.63860	303.7
[M+CH3COO]-	886.65425	307.2
[M+Na-2H]-	848.61507	283.4
[M]+	827.63985	305.3
[M]-	827.64095	305.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.64768

305.8

[M+Na]+

850.62962

309.6

[M-H]-

826.63312

297.1

[M+NH4]+

845.67422

315.4

[M+K]+

866.60356

314.4

[M+H-H2O]+

810.63766

297.3

[M+HCOO]-

872.63860

303.7

[M+CH3COO]-

886.65425

307.2

[M+Na-2H]-

848.61507

283.4

[M]+

827.63985

305.3

[M]-

827.64095

305.3

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

Pe-nme2(18:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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