PubChemLite - Pe-nme(20:4(5z,8z,11z,14z)/16:0) (C42H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,26,28,40,43H,4-11,13,15-17,20,22,24-25,27,29-39H2,1-3H3,(H,46,47)/b14-12-,19-18-,23-21-,28-26-

InChIKey

KMSRDAIKQUSKAE-XLCSZNJNSA-N

Compound name

[2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (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	284.4
[M+Na]+	776.52012	288.7
[M-H]-	752.52362	277.3
[M+NH4]+	771.56472	290.7
[M+K]+	792.49406	290.1
[M+H-H2O]+	736.52816	274.7
[M+HCOO]-	798.52910	286.7
[M+CH3COO]-	812.54475	289.2
[M+Na-2H]-	774.50557	263.6
[M]+	753.53035	281.3
[M]-	753.53145	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.53818

284.4

[M+Na]+

776.52012

288.7

[M-H]-

752.52362

277.3

[M+NH4]+

771.56472

290.7

[M+K]+

792.49406

290.1

[M+H-H2O]+

736.52816

274.7

[M+HCOO]-

798.52910

286.7

[M+CH3COO]-

812.54475

289.2

[M+Na-2H]-

774.50557

263.6

[M]+

753.53035

281.3

[M]-

753.53145

281.3

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

Pe-nme(20:4(5z,8z,11z,14z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe