PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/18:4(6z,9z,12z,15z)) (C44H70NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H70NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-20,22-24,27-30,42,45H,4-5,10-11,16-17,21,25-26,31-41H2,1-3H3,(H,48,49)/b8-6-,9-7-,14-12-,15-13-,20-18-,22-19-,24-23-,29-27-,30-28-

InChIKey

HBTVVOTXUATGDA-WZGSNXDQSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	772.49118	282.5
[M+Na]+	794.47312	289.6
[M-H]-	770.47662	278.9
[M+NH4]+	789.51772	290.6
[M+K]+	810.44706	289.4
[M+H-H2O]+	754.48116	272.9
[M+HCOO]-	816.48210	288.3
[M+CH3COO]-	830.49775	288.5
[M+Na-2H]-	792.45857	263.4
[M]+	771.48335	278.7
[M]-	771.48445	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.49118

282.5

[M+Na]+

794.47312

289.6

[M-H]-

770.47662

278.9

[M+NH4]+

789.51772

290.6

[M+K]+

810.44706

289.4

[M+H-H2O]+

754.48116

272.9

[M+HCOO]-

816.48210

288.3

[M+CH3COO]-

830.49775

288.5

[M+Na-2H]-

792.45857

263.4

[M]+

771.48335

278.7

[M]-

771.48445

278.7

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe