PubChemLite - Pe-nme2(18:3(6z,9z,12z)/18:0) (C43H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C43H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,25,27,41H,5-12,14,16-18,20,22-24,26,28-40H2,1-4H3,(H,47,48)/b15-13-,21-19-,27-25-

InChIKey

STPIEULPTRIMAJ-FDBGUJPQSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] octadecanoate

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]+	770.56941	291.3
[M+Na]+	792.55135	296.4
[M-H]-	768.55485	285.0
[M+NH4]+	787.59595	301.3
[M+K]+	808.52529	299.1
[M+H-H2O]+	752.55939	283.2
[M+HCOO]-	814.56033	291.6
[M+CH3COO]-	828.57598	295.7
[M+Na-2H]-	790.53680	271.0
[M]+	769.56158	290.2
[M]-	769.56268	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

770.56941

291.3

[M+Na]+

792.55135

296.4

[M-H]-

768.55485

285.0

[M+NH4]+

787.59595

301.3

[M+K]+

808.52529

299.1

[M+H-H2O]+

752.55939

283.2

[M+HCOO]-

814.56033

291.6

[M+CH3COO]-

828.57598

295.7

[M+Na-2H]-

790.53680

271.0

[M]+

769.56158

290.2

[M]-

769.56268

290.2

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

Pe-nme2(18:3(6z,9z,12z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe