PubChemLite - Pe-nme(22:4(7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z)) (C50H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H82NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,24-27,30-33,48,51H,4-6,8,10-11,16-17,22-23,28-29,34-47H2,1-3H3,(H,54,55)/b9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-

InChIKey

SRNVFNXLQUXTNJ-DYBDXAIHSA-N

Compound name

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	856.58508	300.6
[M+Na]+	878.56702	306.7
[M-H]-	854.57052	294.7
[M+NH4]+	873.61162	308.5
[M+K]+	894.54096	308.9
[M+H-H2O]+	838.57506	290.5
[M+HCOO]-	900.57600	304.1
[M+CH3COO]-	914.59165	304.4
[M+Na-2H]-	876.55247	279.3
[M]+	855.57725	297.5
[M]-	855.57835	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

856.58508

300.6

[M+Na]+

878.56702

306.7

[M-H]-

854.57052

294.7

[M+NH4]+

873.61162

308.5

[M+K]+

894.54096

308.9

[M+H-H2O]+

838.57506

290.5

[M+HCOO]-

900.57600

304.1

[M+CH3COO]-

914.59165

304.4

[M+Na-2H]-

876.55247

279.3

[M]+

855.57725

297.5

[M]-

855.57835

297.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe