PubChemLite - Pe(18:3(9z,12z,15z)/18:2(9z,12z)) (C41H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39H,3-4,6,8-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-/m1/s1

InChIKey

VIVOIHQVZSMABQ-OWRFCLNLSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	738.50688	273.9
[M+Na]+	760.48882	279.0
[M-H]-	736.49232	267.7
[M+NH4]+	755.53342	279.7
[M+K]+	776.46276	279.1
[M+H-H2O]+	720.49686	264.0
[M+HCOO]-	782.49780	276.9
[M+CH3COO]-	796.51345	284.9
[M+Na-2H]-	758.47427	254.2
[M]+	737.49905	269.6
[M]-	737.50015	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.50688

273.9

[M+Na]+

760.48882

279.0

[M-H]-

736.49232

267.7

[M+NH4]+

755.53342

279.7

[M+K]+

776.46276

279.1

[M+H-H2O]+

720.49686

264.0

[M+HCOO]-

782.49780

276.9

[M+CH3COO]-

796.51345

284.9

[M+Na-2H]-

758.47427

254.2

[M]+

737.49905

269.6

[M]-

737.50015

269.6

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

Pe(18:3(9z,12z,15z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe