PubChemLite - Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/22:4(7z,10z,13z,16z)) (C50H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,36,38,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-35,37,39-47H2,1-3H3,(H,54,55)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,38-36-

InChIKey

BFQWZYZGCMDKPB-UTURDGQTSA-N

Compound name

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-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]+	854.56941	299.2
[M+Na]+	876.55135	305.9
[M-H]-	852.55485	294.2
[M+NH4]+	871.59595	307.5
[M+K]+	892.52529	307.7
[M+H-H2O]+	836.55939	289.1
[M+HCOO]-	898.56033	303.6
[M+CH3COO]-	912.57598	303.2
[M+Na-2H]-	874.53680	278.4
[M]+	853.56158	295.9
[M]-	853.56268	295.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

854.56941

299.2

[M+Na]+

876.55135

305.9

[M-H]-

852.55485

294.2

[M+NH4]+

871.59595

307.5

[M+K]+

892.52529

307.7

[M+H-H2O]+

836.55939

289.1

[M+HCOO]-

898.56033

303.6

[M+CH3COO]-

912.57598

303.2

[M+Na-2H]-

874.53680

278.4

[M]+

853.56158

295.9

[M]-

853.56268

295.9

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

Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe