PubChemLite - Pg(20:4(5z,8z,11z,14z)/17:1(9z)) (C43H75O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,21,23,26,28,40-41,44-45H,3-10,12,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/b13-11-,18-16-,19-17-,23-21-,28-26-/t40-,41+/m0/s1

InChIKey

PIOZBVRMTQORLH-JIHFMEPHSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (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]+	783.51705	283.4
[M+Na]+	805.49899	284.6
[M-H]-	781.50249	276.5
[M+NH4]+	800.54359	289.5
[M+K]+	821.47293	287.3
[M+H-H2O]+	765.50703	273.1
[M+HCOO]-	827.50797	282.2
[M+CH3COO]-	841.52362	285.1
[M+Na-2H]-	803.48444	261.6
[M]+	782.50922	281.7
[M]-	782.51032	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.51705

283.4

[M+Na]+

805.49899

284.6

[M-H]-

781.50249

276.5

[M+NH4]+

800.54359

289.5

[M+K]+

821.47293

287.3

[M+H-H2O]+

765.50703

273.1

[M+HCOO]-

827.50797

282.2

[M+CH3COO]-

841.52362

285.1

[M+Na-2H]-

803.48444

261.6

[M]+

782.50922

281.7

[M]-

782.51032

281.7

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

Pg(20:4(5z,8z,11z,14z)/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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