PubChemLite - Pe-nme2(15:0/20:3(8z,11z,14z)) (C42H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3)4)38-48-41(44)34-32-30-28-26-24-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,40H,5-12,14,16-18,21,24-39H2,1-4H3,(H,46,47)/b15-13-,20-19-,23-22-

InChIKey

XPHGGUYBVKJVNN-FTEDXORDSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	756.55378	288.1
[M+Na]+	778.53572	293.4
[M-H]-	754.53922	282.2
[M+NH4]+	773.58032	298.1
[M+K]+	794.50966	295.7
[M+H-H2O]+	738.54376	280.2
[M+HCOO]-	800.54470	288.8
[M+CH3COO]-	814.56035	293.0
[M+Na-2H]-	776.52117	268.2
[M]+	755.54595	286.9
[M]-	755.54705	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.55378

288.1

[M+Na]+

778.53572

293.4

[M-H]-

754.53922

282.2

[M+NH4]+

773.58032

298.1

[M+K]+

794.50966

295.7

[M+H-H2O]+

738.54376

280.2

[M+HCOO]-

800.54470

288.8

[M+CH3COO]-

814.56035

293.0

[M+Na-2H]-

776.52117

268.2

[M]+

755.54595

286.9

[M]-

755.54705

286.9

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

Pe-nme2(15:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe