PubChemLite - Pg(15:0/18:2(9z,12z)) (C39H73O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H73O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-41H,3-10,12,14-16,19-35H2,1-2H3,(H,44,45)/b13-11-,18-17-/t36-,37+/m0/s1

InChIKey

QMKBWBSGJUWDHU-QNZMSYMZSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	733.50142	276.5
[M+Na]+	755.48336	276.6
[M-H]-	731.48686	268.6
[M+NH4]+	750.52796	281.7
[M+K]+	771.45730	279.0
[M+H-H2O]+	715.49140	266.5
[M+HCOO]-	777.49234	274.4
[M+CH3COO]-	791.50799	278.1
[M+Na-2H]-	753.46881	254.8
[M]+	732.49359	275.0
[M]-	732.49469	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.50142

276.5

[M+Na]+

755.48336

276.6

[M-H]-

731.48686

268.6

[M+NH4]+

750.52796

281.7

[M+K]+

771.45730

279.0

[M+H-H2O]+

715.49140

266.5

[M+HCOO]-

777.49234

274.4

[M+CH3COO]-

791.50799

278.1

[M+Na-2H]-

753.46881

254.8

[M]+

732.49359

275.0

[M]-

732.49469

275.0

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

Pg(15:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe