PubChemLite - Pe-nme(20:4(8z,11z,14z,17z)/15:0) (C41H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74NO8P/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/h6,8,12,14,18-19,21-22,39,42H,4-5,7,9-11,13,15-17,20,23-38H2,1-3H3,(H,45,46)/b8-6-,14-12-,19-18-,22-21-

InChIKey

ZYEBMFDJZXVPBA-FHNUNDJNSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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]+	740.52248	281.2
[M+Na]+	762.50442	285.7
[M-H]-	738.50792	274.5
[M+NH4]+	757.54902	287.6
[M+K]+	778.47836	286.6
[M+H-H2O]+	722.51246	271.6
[M+HCOO]-	784.51340	283.9
[M+CH3COO]-	798.52905	286.5
[M+Na-2H]-	760.48987	260.8
[M]+	739.51465	278.0
[M]-	739.51575	278.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.52248

281.2

[M+Na]+

762.50442

285.7

[M-H]-

738.50792

274.5

[M+NH4]+

757.54902

287.6

[M+K]+

778.47836

286.6

[M+H-H2O]+

722.51246

271.6

[M+HCOO]-

784.51340

283.9

[M+CH3COO]-

798.52905

286.5

[M+Na-2H]-

760.48987

260.8

[M]+

739.51465

278.0

[M]-

739.51575

278.0

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

Pe-nme(20:4(8z,11z,14z,17z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe