PubChemLite - Pe-nme(20:3(5z,8z,11z)/14:1(9z)) (C40H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C40H72NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h11,13,17-18,20-21,24,26,38,41H,4-10,12,14-16,19,22-23,25,27-37H2,1-3H3,(H,44,45)/b13-11-,18-17-,21-20-,26-24-

InChIKey

DPEMBTRCVYSRGX-KXGNKILUSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	726.50688	278.0
[M+Na]+	748.48882	282.7
[M-H]-	724.49232	271.7
[M+NH4]+	743.53342	284.4
[M+K]+	764.46276	283.2
[M+H-H2O]+	708.49686	268.5
[M+HCOO]-	770.49780	281.1
[M+CH3COO]-	784.51345	283.8
[M+Na-2H]-	746.47427	258.0
[M]+	725.49905	274.7
[M]-	725.50015	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.50688

278.0

[M+Na]+

748.48882

282.7

[M-H]-

724.49232

271.7

[M+NH4]+

743.53342

284.4

[M+K]+

764.46276

283.2

[M+H-H2O]+

708.49686

268.5

[M+HCOO]-

770.49780

281.1

[M+CH3COO]-

784.51345

283.8

[M+Na-2H]-

746.47427

258.0

[M]+

725.49905

274.7

[M]-

725.50015

274.7

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

Pe-nme(20:3(5z,8z,11z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe