PubChemLite - Pe-nme2(24:0/20:2(11z,14z)) (C51H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H98NO8P/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/h14,16,20,22,49H,5-13,15,17-19,21,23-48H2,1-4H3,(H,55,56)/b16-14-,22-20-

InChIKey

FFPULZDWFPAZNE-DYMXKLMASA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 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]+	884.71028	317.9
[M+Na]+	906.69222	321.1
[M-H]-	882.69572	307.8
[M+NH4]+	901.73682	327.6
[M+K]+	922.66616	327.6
[M+H-H2O]+	866.70026	309.1
[M+HCOO]-	928.70120	314.4
[M+CH3COO]-	942.71685	317.2
[M+Na-2H]-	904.67767	294.1
[M]+	883.70245	318.1
[M]-	883.70355	318.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

884.71028

317.9

[M+Na]+

906.69222

321.1

[M-H]-

882.69572

307.8

[M+NH4]+

901.73682

327.6

[M+K]+

922.66616

327.6

[M+H-H2O]+

866.70026

309.1

[M+HCOO]-

928.70120

314.4

[M+CH3COO]-

942.71685

317.2

[M+Na-2H]-

904.67767

294.1

[M]+

883.70245

318.1

[M]-

883.70355

318.1

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

Pe-nme2(24:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe