PubChemLite - Pe-nme(16:1(9z)/20:5(5z,8z,11z,14z,17z)) (C42H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C42H72NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43-3)38-48-41(44)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21,23,27,29,40,43H,4-5,7,9-11,13,16,20,22,24-26,28,30-39H2,1-3H3,(H,46,47)/b8-6-,14-12-,17-15-,19-18-,23-21-,29-27-

InChIKey

BQFUAAUROQNJDR-UZEPVNRSSA-N

Compound name

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	750.50688	280.8
[M+Na]+	772.48882	286.4
[M-H]-	748.49232	275.5
[M+NH4]+	767.53342	287.9
[M+K]+	788.46276	286.8
[M+H-H2O]+	732.49686	271.3
[M+HCOO]-	794.49780	284.9
[M+CH3COO]-	808.51345	286.7
[M+Na-2H]-	770.47427	261.1
[M]+	749.49905	277.4
[M]-	749.50015	277.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.50688

280.8

[M+Na]+

772.48882

286.4

[M-H]-

748.49232

275.5

[M+NH4]+

767.53342

287.9

[M+K]+

788.46276

286.8

[M+H-H2O]+

732.49686

271.3

[M+HCOO]-

794.49780

284.9

[M+CH3COO]-

808.51345

286.7

[M+Na-2H]-

770.47427

261.1

[M]+

749.49905

277.4

[M]-

749.50015

277.4

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

Pe-nme(16:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe