Pc(20:4(5z,8z,11z,14z)/p-16:0) (C44H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-,39-36-

InChIKey

QXWMNDJZPMHJJC-ZBYLXILXSA-O

Compound name

2-[[2-[(Z)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	767.582376	285.4
[M+Na]+	789.564318	288.6
[M-H]-	765.567824	278.7
[M+NH4]+	784.608923	292.3
[M+K]+	805.538258	290.4
[M+H-H2O]+	749.572360	269.7
[M+HCOO]-	811.573301	294.9
[M+CH3COO]-	825.588951	286.7
[M+Na-2H]-	787.549766	264.7
[M]+	766.57455142	282.4
[M]-	766.57564858	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.582376

285.4

[M+Na]+

789.564318

288.6

[M-H]-

765.567824

278.7

[M+NH4]+

784.608923

292.3

[M+K]+

805.538258

290.4

[M+H-H2O]+

749.572360

269.7

[M+HCOO]-

811.573301

294.9

[M+CH3COO]-

825.588951

286.7

[M+Na-2H]-

787.549766

264.7

[M]+

766.57455142

282.4

[M]-

766.57564858

282.4

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

Pc(20:4(5z,8z,11z,14z)/p-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe