PubChemLite - Pg(20:3(8z,11z,14z)/0:0) (C26H47O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,12-13,24-25,27-29H,2-5,8,11,14-23H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-/t24-,25+/m0/s1

InChIKey

GFITYTHFAFYLIJ-NJVHEHRCSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	535.30308	226.3
[M+Na]+	557.28502	227.6
[M-H]-	533.28852	220.8
[M+NH4]+	552.32962	227.1
[M+K]+	573.25896	224.3
[M+H-H2O]+	517.29306	215.8
[M+HCOO]-	579.29400	230.2
[M+CH3COO]-	593.30965	237.7
[M+Na-2H]-	555.27047	209.3
[M]+	534.29525	221.7
[M]-	534.29635	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.30308

226.3

[M+Na]+

557.28502

227.6

[M-H]-

533.28852

220.8

[M+NH4]+

552.32962

227.1

[M+K]+

573.25896

224.3

[M+H-H2O]+

517.29306

215.8

[M+HCOO]-

579.29400

230.2

[M+CH3COO]-

593.30965

237.7

[M+Na-2H]-

555.27047

209.3

[M]+

534.29525

221.7

[M]-

534.29635

221.7

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

Pg(20:3(8z,11z,14z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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