PubChemLite - Pe-nme2(20:4(5z,8z,11z,14z)/15:0) (C42H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C42H76NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3)4)51-42(45)35-33-31-29-27-24-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,26,28,40H,5-12,14,16-18,21,24-25,27,29-39H2,1-4H3,(H,46,47)/b15-13-,20-19-,23-22-,28-26-

InChIKey

QTSXODLEZDLHHS-PONJLJOWSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	754.53818	286.3
[M+Na]+	776.52012	292.3
[M-H]-	752.52362	281.3
[M+NH4]+	771.56472	296.7
[M+K]+	792.49406	294.0
[M+H-H2O]+	736.52816	278.4
[M+HCOO]-	798.52910	287.9
[M+CH3COO]-	812.54475	291.8
[M+Na-2H]-	774.50557	266.9
[M]+	753.53035	284.9
[M]-	753.53145	284.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.53818

286.3

[M+Na]+

776.52012

292.3

[M-H]-

752.52362

281.3

[M+NH4]+

771.56472

296.7

[M+K]+

792.49406

294.0

[M+H-H2O]+

736.52816

278.4

[M+HCOO]-

798.52910

287.9

[M+CH3COO]-

812.54475

291.8

[M+Na-2H]-

774.50557

266.9

[M]+

753.53035

284.9

[M]-

753.53145

284.9

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

Pe-nme2(20:4(5z,8z,11z,14z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe