PubChemLite - Pe-nme2(20:3(8z,11z,14z)/24:1(15z)) (C51H94NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C51H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3)4)47-57-50(53)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,29,31,49H,5-13,15,17-18,23-28,30,32-48H2,1-4H3,(H,55,56)/b16-14-,21-19-,22-20-,31-29-

InChIKey

SSPNKLUTTHJYKD-YUPHBJMCSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (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]+	880.67898	314.1
[M+Na]+	902.66092	318.5
[M-H]-	878.66442	305.7
[M+NH4]+	897.70552	324.4
[M+K]+	918.63486	324.1
[M+H-H2O]+	862.66896	305.4
[M+HCOO]-	924.66990	312.3
[M+CH3COO]-	938.68555	315.0
[M+Na-2H]-	900.64637	291.3
[M]+	879.67115	313.9
[M]-	879.67225	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

880.67898

314.1

[M+Na]+

902.66092

318.5

[M-H]-

878.66442

305.7

[M+NH4]+

897.70552

324.4

[M+K]+

918.63486

324.1

[M+H-H2O]+

862.66896

305.4

[M+HCOO]-

924.66990

312.3

[M+CH3COO]-

938.68555

315.0

[M+Na-2H]-

900.64637

291.3

[M]+

879.67115

313.9

[M]-

879.67225

313.9

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

Pe-nme2(20:3(8z,11z,14z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe