PubChemLite - Pg(18:1(9z)/18:3(9z,12z,15z)) (C42H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,39-40,43-44H,3-5,7,9-11,13,15-16,21-38H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,20-18-/t39-,40+/m0/s1

InChIKey

SPLOPJJVMQWFIT-SILBTBCMSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-octadec-9-enoate

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]+	771.51705	281.5
[M+Na]+	793.49899	282.7
[M+NH4]+	788.54359	286.4
[M+K]+	809.47293	284.4
[M-H]-	769.50249	273.3
[M+Na-2H]-	791.48444	280.9
[M]+	770.50922	280.4
[M]-	770.51032	280.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.51705

281.5

[M+Na]+

793.49899

282.7

[M+NH4]+

788.54359

286.4

[M+K]+

809.47293

284.4

[M-H]-

769.50249

273.3

[M+Na-2H]-

791.48444

280.9

[M]+

770.50922

280.4

[M]-

770.51032

280.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe