PubChemLite - Pe-nme2(20:3(5z,8z,11z)/14:0) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-23-16-14-12-10-8-6-2/h18-19,21-22,25,27,39H,5-17,20,23-24,26,28-38H2,1-4H3,(H,45,46)/b19-18-,22-21-,27-25-

InChIKey

JOZAUJGXDGMDIR-OZCDVCNUSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	742.53818	285.2
[M+Na]+	764.52012	288.8
[M+NH4]+	759.56472	291.8
[M+K]+	780.49406	289.2
[M-H]-	740.52362	277.2
[M+Na-2H]-	762.50557	285.1
[M]+	741.53035	284.8
[M]-	741.53145	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

285.2

[M+Na]+

764.52012

288.8

[M+NH4]+

759.56472

291.8

[M+K]+

780.49406

289.2

[M-H]-

740.52362

277.2

[M+Na-2H]-

762.50557

285.1

[M]+

741.53035

284.8

[M]-

741.53145

284.8

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

Pe-nme2(20:3(5z,8z,11z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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