PubChemLite - Pe(22:2(13z,16z)/20:0) (C47H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,45H,3-10,12,14-16,18,20-44,48H2,1-2H3,(H,51,52)/b13-11-,19-17-/t45-/m1/s1

InChIKey

DUNJFEOKELEISM-YPJAHOAKSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (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	298.6
[M+Na]+	850.62962	300.8
[M-H]-	826.63312	287.5
[M+NH4]+	845.67422	303.3
[M+K]+	866.60356	304.8
[M+H-H2O]+	810.63766	287.9
[M+HCOO]-	872.63860	296.7
[M+CH3COO]-	886.65425	304.2
[M+Na-2H]-	848.61507	275.1
[M]+	827.63985	295.6
[M]-	827.64095	295.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.64768

298.6

[M+Na]+

850.62962

300.8

[M-H]-

826.63312

287.5

[M+NH4]+

845.67422

303.3

[M+K]+

866.60356

304.8

[M+H-H2O]+

810.63766

287.9

[M+HCOO]-

872.63860

296.7

[M+CH3COO]-

886.65425

304.2

[M+Na-2H]-

848.61507

275.1

[M]+

827.63985

295.6

[M]-

827.64095

295.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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