Pe(22:6(4z,7z,10z,13z,16z,19z)/21:0) (C48H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C48H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-45,49H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t46-/m1/s1

InChIKey

PHVVYVMCBRVWPG-DCYADZLSSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	834.600716	293.8
[M+Na]+	856.582658	298.3
[M-H]-	832.586164	285.7
[M+NH4]+	851.627263	299.8
[M+K]+	872.556598	300.9
[M+H-H2O]+	816.590700	283.3
[M+HCOO]-	878.591641	294.9
[M+CH3COO]-	892.607291	302.2
[M+Na-2H]-	854.568106	272.0
[M]+	833.59289142	290.1
[M]-	833.59398858	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.600716

293.8

[M+Na]+

856.582658

298.3

[M-H]-

832.586164

285.7

[M+NH4]+

851.627263

299.8

[M+K]+

872.556598

300.9

[M+H-H2O]+

816.590700

283.3

[M+HCOO]-

878.591641

294.9

[M+CH3COO]-

892.607291

302.2

[M+Na-2H]-

854.568106

272.0

[M]+

833.59289142

290.1

[M]-

833.59398858

290.1

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

Pe(22:6(4z,7z,10z,13z,16z,19z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe