PubChemLite - Pe-nme(20:1(11z)/18:3(6z,9z,12z)) (C44H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H80NO8P/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/h13,15,18-20,22,27,29,42,45H,4-12,14,16-17,21,23-26,28,30-41H2,1-3H3,(H,48,49)/b15-13-,20-18-,22-19-,29-27-

InChIKey

DMZMXPZBYPMJMX-DEIVUPPKSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate

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]+	782.56941	290.7
[M+Na]+	804.55135	294.7
[M-H]-	780.55485	282.9
[M+NH4]+	799.59595	297.0
[M+K]+	820.52529	296.8
[M+H-H2O]+	764.55939	280.8
[M+HCOO]-	826.56033	292.2
[M+CH3COO]-	840.57598	294.5
[M+Na-2H]-	802.53680	269.1
[M]+	781.56158	287.8
[M]-	781.56268	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.56941

290.7

[M+Na]+

804.55135

294.7

[M-H]-

780.55485

282.9

[M+NH4]+

799.59595

297.0

[M+K]+

820.52529

296.8

[M+H-H2O]+

764.55939

280.8

[M+HCOO]-

826.56033

292.2

[M+CH3COO]-

840.57598

294.5

[M+Na-2H]-

802.53680

269.1

[M]+

781.56158

287.8

[M]-

781.56268

287.8

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

Pe-nme(20:1(11z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe