PubChemLite - Pg(o-18:0/18:3(6z,9z,12z)) (C42H79O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-39H2,1-2H3,(H,46,47)/b14-12-,20-18-,26-24-/t40-,41+/m0/s1

InChIKey

HWYZNMFCCJVYIK-HMKVOMNISA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	759.55342	282.2
[M+Na]+	781.53536	281.7
[M-H]-	757.53886	270.9
[M+NH4]+	776.57996	284.9
[M+K]+	797.50930	285.0
[M+H-H2O]+	741.54340	271.1
[M+HCOO]-	803.54434	281.4
[M+CH3COO]-	817.55999	283.7
[M+Na-2H]-	779.52081	259.1
[M]+	758.54559	279.8
[M]-	758.54669	279.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.55342

282.2

[M+Na]+

781.53536

281.7

[M-H]-

757.53886

270.9

[M+NH4]+

776.57996

284.9

[M+K]+

797.50930

285.0

[M+H-H2O]+

741.54340

271.1

[M+HCOO]-

803.54434

281.4

[M+CH3COO]-

817.55999

283.7

[M+Na-2H]-

779.52081

259.1

[M]+

758.54559

279.8

[M]-

758.54669

279.8

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

Pg(o-18:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe