PubChemLite - Pg(p-16:0/20:3(8z,11z,14z)) (C42H77O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-32,34,36-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,35-33-/t40-,41+/m0/s1

InChIKey

NMUBSPLMQBOPGV-SHOPDDFBSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	757.53778	280.0
[M+Na]+	779.51972	280.2
[M-H]-	755.52322	269.7
[M+NH4]+	774.56432	283.1
[M+K]+	795.49366	283.0
[M+H-H2O]+	739.52776	269.0
[M+HCOO]-	801.52870	280.1
[M+CH3COO]-	815.54435	282.5
[M+Na-2H]-	777.50517	257.5
[M]+	756.52995	277.5
[M]-	756.53105	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.53778

280.0

[M+Na]+

779.51972

280.2

[M-H]-

755.52322

269.7

[M+NH4]+

774.56432

283.1

[M+K]+

795.49366

283.0

[M+H-H2O]+

739.52776

269.0

[M+HCOO]-

801.52870

280.1

[M+CH3COO]-

815.54435

282.5

[M+Na-2H]-

777.50517

257.5

[M]+

756.52995

277.5

[M]-

756.53105

277.5

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

Pg(p-16:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe