PubChemLite - Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/24:0) (C52H92NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,26,28,32,34,38,40,50,53H,4-6,8,10-12,14,16-18,20,22-25,27,29-31,33,35-37,39,41-49H2,1-3H3,(H,56,57)/b9-7-,15-13-,21-19-,28-26-,34-32-,40-38-

InChIKey

CEPGXBMPPDSUCA-IWALMJEJSA-N

Compound name

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] tetracosanoate

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]+	890.66335	311.3
[M+Na]+	912.64529	315.1
[M-H]-	888.64879	302.1
[M+NH4]+	907.68989	318.2
[M+K]+	928.61923	319.7
[M+H-H2O]+	872.65333	300.8
[M+HCOO]-	934.65427	311.5
[M+CH3COO]-	948.66992	312.9
[M+Na-2H]-	910.63074	287.8
[M]+	889.65552	309.1
[M]-	889.65662	309.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

890.66335

311.3

[M+Na]+

912.64529

315.1

[M-H]-

888.64879

302.1

[M+NH4]+

907.68989

318.2

[M+K]+

928.61923

319.7

[M+H-H2O]+

872.65333

300.8

[M+HCOO]-

934.65427

311.5

[M+CH3COO]-

948.66992

312.9

[M+Na-2H]-

910.63074

287.8

[M]+

889.65552

309.1

[M]-

889.65662

309.1

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

Pe-nme(22:6(4z,7z,10z,13z,16z,19z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe