PubChemLite - Pe-nme(22:4(7z,10z,13z,16z)/20:5(5z,8z,11z,14z,17z)) (C48H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H78NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,23,25,27-30,33,35,46,49H,4-6,8,10-11,16-17,22,24,26,31-32,34,36-45H2,1-3H3,(H,52,53)/b9-7-,14-12-,15-13-,20-18-,21-19-,25-23-,29-27-,30-28-,35-33-

InChIKey

PDSDHJZCPJURED-BTWDRKFVSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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]+	828.55378	294.7
[M+Na]+	850.53572	301.1
[M-H]-	826.53922	289.5
[M+NH4]+	845.58032	302.6
[M+K]+	866.50966	302.5
[M+H-H2O]+	810.54376	284.7
[M+HCOO]-	872.54470	298.9
[M+CH3COO]-	886.56035	299.1
[M+Na-2H]-	848.52117	274.1
[M]+	827.54595	291.3
[M]-	827.54705	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.55378

294.7

[M+Na]+

850.53572

301.1

[M-H]-

826.53922

289.5

[M+NH4]+

845.58032

302.6

[M+K]+

866.50966

302.5

[M+H-H2O]+

810.54376

284.7

[M+HCOO]-

872.54470

298.9

[M+CH3COO]-

886.56035

299.1

[M+Na-2H]-

848.52117

274.1

[M]+

827.54595

291.3

[M]-

827.54705

291.3

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

Pe-nme(22:4(7z,10z,13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe