PubChemLite - Pg(16:1(9z)/20:4(5z,8z,11z,14z)) (C42H73O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H73O10P/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/h11,13-14,16-18,20,22,26,28,39-40,43-44H,3-10,12,15,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

InChIKey

JJRJXJATUPOSGC-JHDARNQCSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	769.50142	279.4
[M+Na]+	791.48336	281.1
[M+NH4]+	786.52796	284.3
[M+K]+	807.45730	282.6
[M-H]-	767.48686	272.0
[M+Na-2H]-	789.46881	279.3
[M]+	768.49359	278.6
[M]-	768.49469	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.50142

279.4

[M+Na]+

791.48336

281.1

[M+NH4]+

786.52796

284.3

[M+K]+

807.45730

282.6

[M-H]-

767.48686

272.0

[M+Na-2H]-

789.46881

279.3

[M]+

768.49359

278.6

[M]-

768.49469

278.6

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

Pg(16:1(9z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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