PubChemLite - Pe(20:3(8z,11z,14z)/18:0) (C43H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,41H,3-10,12,14-16,18,20-21,24-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,23-22-/t41-/m1/s1

InChIKey

AYXGHIQPMDYMJC-AHMBLZLYSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (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]+	770.56941	284.4
[M+Na]+	792.55135	288.2
[M+NH4]+	787.59595	289.1
[M+K]+	808.52529	289.0
[M-H]-	768.55485	275.0
[M+Na-2H]-	790.53680	283.7
[M]+	769.56158	283.4
[M]-	769.56268	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

770.56941

284.4

[M+Na]+

792.55135

288.2

[M+NH4]+

787.59595

289.1

[M+K]+

808.52529

289.0

[M-H]-

768.55485

275.0

[M+Na-2H]-

790.53680

283.7

[M]+

769.56158

283.4

[M]-

769.56268

283.4

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

Pe(20:3(8z,11z,14z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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