PubChemLite - Pc(o-18:1/20:4) (C46H85NO7P)

Structural Information

Molecular Formula

SMILES

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

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/h14,16,20-23,25,27,31,33,45H,6-13,15,17-19,24,26,28-30,32,34-44H2,1-5H3/p+1/b16-14-,22-20-,23-21-,27-25-,33-31-/t45-/m1/s1

InChIKey

VJNPDLZENXBRLB-MQEDXBOASA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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	291.0
[M+Na]+	817.59562	293.1
[M+NH4]+	812.64022	265.2
[M+K]+	833.56956	299.2
[M-H]-	793.59912	285.1
[M+Na-2H]-	815.58107	278.2
[M]+	794.60585	290.8
[M]-	794.60695	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.61368

291.0

[M+Na]+

817.59562

293.1

[M+NH4]+

812.64022

265.2

[M+K]+

833.56956

299.2

[M-H]-

793.59912

285.1

[M+Na-2H]-

815.58107

278.2

[M]+

794.60585

290.8

[M]-

794.60695

290.8

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

Pc(o-18:1/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe