Pe-nme(18:2(9z,12z)/15:0) (C39H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C39H74NO8P/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-3)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-5-2/h12,14,18-19,37,40H,4-11,13,15-17,20-36H2,1-3H3,(H,43,44)/b14-12-,19-18-

InChIKey

CCXGEBYFBOFMCC-DUZKARGPSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	716.522476	278.6
[M+Na]+	738.504418	282.2
[M-H]-	714.507924	271.0
[M+NH4]+	733.549023	284.4
[M+K]+	754.478358	283.3
[M+H-H2O]+	698.512460	269.1
[M+HCOO]-	760.513401	280.4
[M+CH3COO]-	774.529051	283.6
[M+Na-2H]-	736.489866	258.0
[M]+	715.51465142	275.6
[M]-	715.51574858	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.522476

278.6

[M+Na]+

738.504418

282.2

[M-H]-

714.507924

271.0

[M+NH4]+

733.549023

284.4

[M+K]+

754.478358

283.3

[M+H-H2O]+

698.512460

269.1

[M+HCOO]-

760.513401

280.4

[M+CH3COO]-

774.529051

283.6

[M+Na-2H]-

736.489866

258.0

[M]+

715.51465142

275.6

[M]-

715.51574858

275.6

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

Pe-nme(18:2(9z,12z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe