PubChemLite - Pg(16:0/20:3(5z,8z,11z)) (C42H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,39-40,43-44H,3-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b18-17-,22-20-,28-26-/t39-,40+/m0/s1

InChIKey

NDGDVGUDTIGKCF-PSQQFKKASA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	773.53273	283.6
[M+Na]+	795.51467	284.3
[M+NH4]+	790.55927	288.4
[M+K]+	811.48861	286.1
[M-H]-	771.51817	274.6
[M+Na-2H]-	793.50012	282.6
[M]+	772.52490	282.2
[M]-	772.52600	282.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.53273

283.6

[M+Na]+

795.51467

284.3

[M+NH4]+

790.55927

288.4

[M+K]+

811.48861

286.1

[M-H]-

771.51817

274.6

[M+Na-2H]-

793.50012

282.6

[M]+

772.52490

282.2

[M]-

772.52600

282.2

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

Pg(16:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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