PubChemLite - Pe-nme(15:0/18:3(6z,9z,12z)) (C39H72NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H72NO8P/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40-3)35-45-38(41)31-29-27-25-23-21-17-15-13-11-9-7-5-2/h12,14,18-19,22,24,37,40H,4-11,13,15-17,20-21,23,25-36H2,1-3H3,(H,43,44)/b14-12-,19-18-,24-22-

InChIKey

YFMLNIROKCBUQD-XRXIYWQUSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	714.50688	276.6
[M+Na]+	736.48882	280.9
[M-H]-	712.49232	269.9
[M+NH4]+	731.53342	282.7
[M+K]+	752.46276	281.4
[M+H-H2O]+	696.49686	267.2
[M+HCOO]-	758.49780	279.2
[M+CH3COO]-	772.51345	282.3
[M+Na-2H]-	734.47427	256.5
[M]+	713.49905	273.5
[M]-	713.50015	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.50688

276.6

[M+Na]+

736.48882

280.9

[M-H]-

712.49232

269.9

[M+NH4]+

731.53342

282.7

[M+K]+

752.46276

281.4

[M+H-H2O]+

696.49686

267.2

[M+HCOO]-

758.49780

279.2

[M+CH3COO]-

772.51345

282.3

[M+Na-2H]-

734.47427

256.5

[M]+

713.49905

273.5

[M]-

713.50015

273.5

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

Pe-nme(15:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe