PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/15:0) (C41H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C41H72NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42-3)50-41(44)34-32-30-28-26-23-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,39,42H,4-5,7,9-11,13,15-17,20,23-24,26,28-38H2,1-3H3,(H,45,46)/b8-6-,14-12-,19-18-,22-21-,27-25-

InChIKey

PUFIQSHYMUKRNI-QHYKBTSSSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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	279.4
[M+Na]+	760.48882	284.5
[M-H]-	736.49232	273.5
[M+NH4]+	755.53342	286.1
[M+K]+	776.46276	285.0
[M+H-H2O]+	720.49686	269.8
[M+HCOO]-	782.49780	282.9
[M+CH3COO]-	796.51345	285.3
[M+Na-2H]-	758.47427	259.5
[M]+	737.49905	276.0
[M]-	737.50015	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.50688

279.4

[M+Na]+

760.48882

284.5

[M-H]-

736.49232

273.5

[M+NH4]+

755.53342

286.1

[M+K]+

776.46276

285.0

[M+H-H2O]+

720.49686

269.8

[M+HCOO]-

782.49780

282.9

[M+CH3COO]-

796.51345

285.3

[M+Na-2H]-

758.47427

259.5

[M]+

737.49905

276.0

[M]-

737.50015

276.0

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe