PubChemLite - Pe(20:4(5z,8z,11z,14z)/16:0) (C41H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,39H,3-10,12,14-16,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,27-25-/t39-/m1/s1

InChIKey

DUQDVNACTOXOJA-KTKXOIIHSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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	275.7
[M+Na]+	762.50442	280.2
[M+NH4]+	757.54902	280.5
[M+K]+	778.47836	280.4
[M-H]-	738.50792	267.8
[M+Na-2H]-	760.48987	276.1
[M]+	739.51465	275.1
[M]-	739.51575	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.52248

275.7

[M+Na]+

762.50442

280.2

[M+NH4]+

757.54902

280.5

[M+K]+

778.47836

280.4

[M-H]-

738.50792

267.8

[M+Na-2H]-

760.48987

276.1

[M]+

739.51465

275.1

[M]-

739.51575

275.1

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

Pe(20:4(5z,8z,11z,14z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe