PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/15:0) (C43H73O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t40-,41+/m0/s1

InChIKey

RMNLEOBVQMZLCN-JHFOFQKASA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	781.50142	281.6
[M+Na]+	803.48336	283.4
[M-H]-	779.48686	275.5
[M+NH4]+	798.52796	288.0
[M+K]+	819.45730	285.6
[M+H-H2O]+	763.49140	271.4
[M+HCOO]-	825.49234	281.3
[M+CH3COO]-	839.50799	284.0
[M+Na-2H]-	801.46881	260.3
[M]+	780.49359	279.7
[M]-	780.49469	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.50142

281.6

[M+Na]+

803.48336

283.4

[M-H]-

779.48686

275.5

[M+NH4]+

798.52796

288.0

[M+K]+

819.45730

285.6

[M+H-H2O]+

763.49140

271.4

[M+HCOO]-

825.49234

281.3

[M+CH3COO]-

839.50799

284.0

[M+Na-2H]-

801.46881

260.3

[M]+

780.49359

279.7

[M]-

780.49469

279.7

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

Pg(22:6(4z,7z,10z,13z,16z,19z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe