PubChemLite - Pe-nme2(20:1(11z)/22:2(13z,16z)) (C49H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C49H92NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,47H,5-12,14,16-18,23-46H2,1-4H3,(H,53,54)/b15-13-,21-19-,22-20-

InChIKey

OMTMEIQENWZAOY-YVFFZHSKSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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	310.0
[M+Na]+	876.64529	314.1
[M-H]-	852.64879	301.4
[M+NH4]+	871.68989	319.9
[M+K]+	892.61923	319.2
[M+H-H2O]+	836.65333	301.4
[M+HCOO]-	898.65427	308.0
[M+CH3COO]-	912.66992	311.1
[M+Na-2H]-	874.63074	287.4
[M]+	853.65552	309.6
[M]-	853.65662	309.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

854.66335

310.0

[M+Na]+

876.64529

314.1

[M-H]-

852.64879

301.4

[M+NH4]+

871.68989

319.9

[M+K]+

892.61923

319.2

[M+H-H2O]+

836.65333

301.4

[M+HCOO]-

898.65427

308.0

[M+CH3COO]-

912.66992

311.1

[M+Na-2H]-

874.63074

287.4

[M]+

853.65552

309.6

[M]-

853.65662

309.6

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

Pe-nme2(20:1(11z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe