PubChemLite - Pe-nme2(24:0/22:6(4z,7z,10z,13z,16z,19z)) (C53H94NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C53H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3)4)62-53(56)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-2/h8,10,14,16,20,22,27,30,34,36,40,42,51H,5-7,9,11-13,15,17-19,21,23-26,28-29,31-33,35,37-39,41,43-50H2,1-4H3,(H,57,58)/b10-8-,16-14-,22-20-,30-27-,36-34-,42-40-

InChIKey

XCNINNUBZTUTEU-FOIICFCFSA-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] 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]+	904.67898	316.6
[M+Na]+	926.66092	321.9
[M-H]-	902.66442	309.1
[M+NH4]+	921.70552	327.5
[M+K]+	942.63486	327.3
[M+H-H2O]+	886.66896	307.8
[M+HCOO]-	948.66990	315.7
[M+CH3COO]-	962.68555	317.8
[M+Na-2H]-	924.64637	294.1
[M]+	903.67115	316.3
[M]-	903.67225	316.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

904.67898

316.6

[M+Na]+

926.66092

321.9

[M-H]-

902.66442

309.1

[M+NH4]+

921.70552

327.5

[M+K]+

942.63486

327.3

[M+H-H2O]+

886.66896

307.8

[M+HCOO]-

948.66990

315.7

[M+CH3COO]-

962.68555

317.8

[M+Na-2H]-

924.64637

294.1

[M]+

903.67115

316.3

[M]-

903.67225

316.3

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

Pe-nme2(24:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe