PubChemLite - Pe-nme(15:0/20:3(8z,11z,14z)) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42-3)37-47-40(43)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h12,14,18-19,21-22,39,42H,4-11,13,15-17,20,23-38H2,1-3H3,(H,45,46)/b14-12-,19-18-,22-21-

InChIKey

MLFMFPZFBBPZET-SPWRLXACSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	742.53818	283.1
[M+Na]+	764.52012	287.0
[M-H]-	740.52362	275.6
[M+NH4]+	759.56472	289.1
[M+K]+	780.49406	288.4
[M+H-H2O]+	724.52816	273.4
[M+HCOO]-	786.52910	284.9
[M+CH3COO]-	800.54475	287.7
[M+Na-2H]-	762.50557	262.2
[M]+	741.53035	280.1
[M]-	741.53145	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

283.1

[M+Na]+

764.52012

287.0

[M-H]-

740.52362

275.6

[M+NH4]+

759.56472

289.1

[M+K]+

780.49406

288.4

[M+H-H2O]+

724.52816

273.4

[M+HCOO]-

786.52910

284.9

[M+CH3COO]-

800.54475

287.7

[M+Na-2H]-

762.50557

262.2

[M]+

741.53035

280.1

[M]-

741.53145

280.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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