PubChemLite - Pe-nme2(24:1(15z)/20:4(5z,8z,11z,14z)) (C51H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H92NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,30,32,36,38,49H,5-13,15,17-18,23-29,31,33-35,37,39-48H2,1-4H3,(H,55,56)/b16-14-,21-19-,22-20-,32-30-,38-36-

InChIKey

MGSRJLHYHFFAQP-JZHGLVJBSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	878.66335	312.4
[M+Na]+	900.64529	317.4
[M-H]-	876.64879	304.8
[M+NH4]+	895.68989	323.0
[M+K]+	916.61923	322.4
[M+H-H2O]+	860.65333	303.7
[M+HCOO]-	922.65427	311.4
[M+CH3COO]-	936.66992	313.9
[M+Na-2H]-	898.63074	290.1
[M]+	877.65552	311.9
[M]-	877.65662	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

878.66335

312.4

[M+Na]+

900.64529

317.4

[M-H]-

876.64879

304.8

[M+NH4]+

895.68989

323.0

[M+K]+

916.61923

322.4

[M+H-H2O]+

860.65333

303.7

[M+HCOO]-

922.65427

311.4

[M+CH3COO]-

936.66992

313.9

[M+Na-2H]-

898.63074

290.1

[M]+

877.65552

311.9

[M]-

877.65662

311.9

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

Pe-nme2(24:1(15z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe