PubChemLite - Pe-nme2(22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)) (C51H80NO8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C51H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,38,40,49H,5-6,11-12,17-18,23-24,29-30,35-37,39,41-48H2,1-4H3,(H,55,56)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,40-38-

InChIKey

FPHOJMWASLKCBW-ITXZAKTCSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	866.56941	303.8
[M+Na]+	888.55135	312.5
[M-H]-	864.55485	301.3
[M+NH4]+	883.59595	316.4
[M+K]+	904.52529	314.7
[M+H-H2O]+	848.55939	295.5
[M+HCOO]-	910.56033	307.8
[M+CH3COO]-	924.57598	307.1
[M+Na-2H]-	886.53680	284.3
[M]+	865.56158	302.1
[M]-	865.56268	302.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.56941

303.8

[M+Na]+

888.55135

312.5

[M-H]-

864.55485

301.3

[M+NH4]+

883.59595

316.4

[M+K]+

904.52529

314.7

[M+H-H2O]+

848.55939

295.5

[M+HCOO]-

910.56033

307.8

[M+CH3COO]-

924.57598

307.1

[M+Na-2H]-

886.53680

284.3

[M]+

865.56158

302.1

[M]-

865.56268

302.1

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

Pe-nme2(22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe