PubChemLite - Pe-nme2(18:3(6z,9z,12z)/18:1(11z)) (C43H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H78NO8P/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/h13,15-16,18-19,21,25,27,41H,5-12,14,17,20,22-24,26,28-40H2,1-4H3,(H,47,48)/b15-13-,18-16-,21-19-,27-25-

InChIKey

JZBUJDLSBPKOKB-CMTPGEOKSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-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]+	768.55378	289.5
[M+Na]+	790.53572	295.3
[M-H]-	766.53922	284.1
[M+NH4]+	785.58032	299.9
[M+K]+	806.50966	297.5
[M+H-H2O]+	750.54376	281.5
[M+HCOO]-	812.54470	290.7
[M+CH3COO]-	826.56035	294.5
[M+Na-2H]-	788.52117	269.7
[M]+	767.54595	288.2
[M]-	767.54705	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.55378

289.5

[M+Na]+

790.53572

295.3

[M-H]-

766.53922

284.1

[M+NH4]+

785.58032

299.9

[M+K]+

806.50966

297.5

[M+H-H2O]+

750.54376

281.5

[M+HCOO]-

812.54470

290.7

[M+CH3COO]-

826.56035

294.5

[M+Na-2H]-

788.52117

269.7

[M]+

767.54595

288.2

[M]-

767.54705

288.2

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)/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe