PubChemLite - Pg(18:3(9z,12z,15z)/18:3(6z,9z,12z)) (C42H71O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H71O10P/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/h5,7,11-14,17-20,24,26,39-40,43-44H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1

InChIKey

NRMAAXFTMGOMBX-ZRQQEKEJSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-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]+	767.48578	278.4
[M+Na]+	789.46772	280.4
[M-H]-	765.47122	272.7
[M+NH4]+	784.51232	284.9
[M+K]+	805.44166	282.2
[M+H-H2O]+	749.47576	268.3
[M+HCOO]-	811.47670	278.5
[M+CH3COO]-	825.49235	281.3
[M+Na-2H]-	787.45317	257.6
[M]+	766.47795	276.4
[M]-	766.47905	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.48578

278.4

[M+Na]+

789.46772

280.4

[M-H]-

765.47122

272.7

[M+NH4]+

784.51232

284.9

[M+K]+

805.44166

282.2

[M+H-H2O]+

749.47576

268.3

[M+HCOO]-

811.47670

278.5

[M+CH3COO]-

825.49235

281.3

[M+Na-2H]-

787.45317

257.6

[M]+

766.47795

276.4

[M]-

766.47905

276.4

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

Pg(18:3(9z,12z,15z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe