PubChemLite - Pe(18:0/22:4(7z,10z,13z,16z)) (C45H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43H,3-10,12,14-16,18,20,23-25,27,29-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-/t43-/m1/s1

InChIKey

HNFSZKRUPTYBOQ-ZDYOIFAYSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	796.58508	288.4
[M+Na]+	818.56702	292.1
[M-H]-	794.57052	279.7
[M+NH4]+	813.61162	293.7
[M+K]+	834.54096	294.4
[M+H-H2O]+	778.57506	277.9
[M+HCOO]-	840.57600	288.9
[M+CH3COO]-	854.59165	296.7
[M+Na-2H]-	816.55247	266.6
[M]+	795.57725	284.7
[M]-	795.57835	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.58508

288.4

[M+Na]+

818.56702

292.1

[M-H]-

794.57052

279.7

[M+NH4]+

813.61162

293.7

[M+K]+

834.54096

294.4

[M+H-H2O]+

778.57506

277.9

[M+HCOO]-

840.57600

288.9

[M+CH3COO]-

854.59165

296.7

[M+Na-2H]-

816.55247

266.6

[M]+

795.57725

284.7

[M]-

795.57835

284.7

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

Pe(18:0/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe