PubChemLite - Pe-nme(24:1(15z)/22:6(4z,7z,10z,13z,16z,19z)) (C52H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C52H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53-3)61-52(55)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,26,29,33,35,39,41,50,53H,4-6,8,10-12,14,16-17,22-25,27-28,30-32,34,36-38,40,42-49H2,1-3H3,(H,56,57)/b9-7-,15-13-,20-18-,21-19-,29-26-,35-33-,41-39-

InChIKey

BJYOFYZMSMSZHS-SFONCJDZSA-N

Compound name

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate

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]+	888.64768	309.6
[M+Na]+	910.62962	314.0
[M-H]-	886.63312	301.2
[M+NH4]+	905.67422	316.8
[M+K]+	926.60356	318.1
[M+H-H2O]+	870.63766	299.1
[M+HCOO]-	932.63860	310.7
[M+CH3COO]-	946.65425	311.8
[M+Na-2H]-	908.61507	286.6
[M]+	887.63985	307.2
[M]-	887.64095	307.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

888.64768

309.6

[M+Na]+

910.62962

314.0

[M-H]-

886.63312

301.2

[M+NH4]+

905.67422

316.8

[M+K]+

926.60356

318.1

[M+H-H2O]+

870.63766

299.1

[M+HCOO]-

932.63860

310.7

[M+CH3COO]-

946.65425

311.8

[M+Na-2H]-

908.61507

286.6

[M]+

887.63985

307.2

[M]-

887.64095

307.2

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

Pe-nme(24:1(15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe