PubChemLite - Pc(o-18:1(9z)/20:4(8z,11z,14z,17z)) (C46H85NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,45H,6-7,9,11-13,15,17-19,24,26,28-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-/t45-/m1/s1

InChIKey

YPEVVVCDYBKGNI-XVPBXHJGSA-O

Compound name

2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]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]+	795.61368	291.7
[M+Na]+	817.59562	294.5
[M-H]-	793.59912	284.2
[M+NH4]+	812.64022	298.5
[M+K]+	833.56956	297.1
[M+H-H2O]+	777.60366	275.8
[M+HCOO]-	839.60460	300.4
[M+CH3COO]-	853.62025	292.0
[M+Na-2H]-	815.58107	270.2
[M]+	794.60585	288.9
[M]-	794.60695	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.61368

291.7

[M+Na]+

817.59562

294.5

[M-H]-

793.59912

284.2

[M+NH4]+

812.64022

298.5

[M+K]+

833.56956

297.1

[M+H-H2O]+

777.60366

275.8

[M+HCOO]-

839.60460

300.4

[M+CH3COO]-

853.62025

292.0

[M+Na-2H]-

815.58107

270.2

[M]+

794.60585

288.9

[M]-

794.60695

288.9

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

Pc(o-18:1(9z)/20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe