PubChemLite - Pg(17:1(9z)/18:3(9z,12z,15z)) (C41H73O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,38-39,42-43H,3-4,6,8-10,12,14-15,20-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-16-,19-17-/t38-,39+/m0/s1

InChIKey

PQEYJCHVTWVVAP-NSVJKKFVSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	757.50142	278.9
[M+Na]+	779.48336	279.9
[M-H]-	755.48686	271.9
[M+NH4]+	774.52796	284.7
[M+K]+	795.45730	282.2
[M+H-H2O]+	739.49140	268.8
[M+HCOO]-	801.49234	277.7
[M+CH3COO]-	815.50799	281.0
[M+Na-2H]-	777.46881	257.5
[M]+	756.49359	277.2
[M]-	756.49469	277.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.50142

278.9

[M+Na]+

779.48336

279.9

[M-H]-

755.48686

271.9

[M+NH4]+

774.52796

284.7

[M+K]+

795.45730

282.2

[M+H-H2O]+

739.49140

268.8

[M+HCOO]-

801.49234

277.7

[M+CH3COO]-

815.50799

281.0

[M+Na-2H]-

777.46881

257.5

[M]+

756.49359

277.2

[M]-

756.49469

277.2

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

Pg(17:1(9z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe