PubChemLite - Pe-nme2(18:3(6z,9z,12z)/24:0) (C49H92NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H92NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-2/h14,16,20,27,31,33,47H,5-13,15,17-19,21-26,28-30,32,34-46H2,1-4H3,(H,53,54)/b16-14-,27-20-,33-31-

InChIKey

UOAUGOVRWOSOAY-RCEAUHTBSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] tetracosanoate

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]+	854.66335	311.6
[M+Na]+	876.64529	314.4
[M+NH4]+	871.68989	317.9
[M+K]+	892.61923	316.3
[M-H]-	852.64879	300.9
[M+Na-2H]-	874.63074	308.9
[M]+	853.65552	310.6
[M]-	853.65662	310.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

854.66335

311.6

[M+Na]+

876.64529

314.4

[M+NH4]+

871.68989

317.9

[M+K]+

892.61923

316.3

[M-H]-

852.64879

300.9

[M+Na-2H]-

874.63074

308.9

[M]+

853.65552

310.6

[M]-

853.65662

310.6

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)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe