PubChemLite - Pe(20:5(5z,8z,11z,14z,17z)/18:0) (C43H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,41H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,23-22-,29-27-/t41-/m1/s1

InChIKey

ZAVFAQIEEDHGRI-JVYSIHAYSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	766.53818	280.3
[M+Na]+	788.52012	284.9
[M-H]-	764.52362	273.2
[M+NH4]+	783.56472	285.9
[M+K]+	804.49406	285.9
[M+H-H2O]+	748.52816	270.1
[M+HCOO]-	810.52910	282.4
[M+CH3COO]-	824.54475	290.2
[M+Na-2H]-	786.50557	259.8
[M]+	765.53035	276.2
[M]-	765.53145	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.53818

280.3

[M+Na]+

788.52012

284.9

[M-H]-

764.52362

273.2

[M+NH4]+

783.56472

285.9

[M+K]+

804.49406

285.9

[M+H-H2O]+

748.52816

270.1

[M+HCOO]-

810.52910

282.4

[M+CH3COO]-

824.54475

290.2

[M+Na-2H]-

786.50557

259.8

[M]+

765.53035

276.2

[M]-

765.53145

276.2

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

Pe(20:5(5z,8z,11z,14z,17z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe