PubChemLite - Pc(p-18:0/20:3(5z,8z,11z)) (C46H87NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H86NO7P/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/h20,22,25,27,31,33,38,41,45H,6-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/p+1/b22-20-,27-25-,33-31-,41-38-/t45-/m1/s1

InChIKey

GDXHWAGFLXXWJB-FJXNGXPBSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(Z)-octadec-1-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]+	797.62928	293.8
[M+Na]+	819.61122	296.0
[M-H]-	795.61472	285.5
[M+NH4]+	814.65582	300.2
[M+K]+	835.58516	299.1
[M+H-H2O]+	779.61926	277.8
[M+HCOO]-	841.62020	301.6
[M+CH3COO]-	855.63585	293.4
[M+Na-2H]-	817.59667	271.7
[M]+	796.62145	291.1
[M]-	796.62255	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.62928

293.8

[M+Na]+

819.61122

296.0

[M-H]-

795.61472

285.5

[M+NH4]+

814.65582

300.2

[M+K]+

835.58516

299.1

[M+H-H2O]+

779.61926

277.8

[M+HCOO]-

841.62020

301.6

[M+CH3COO]-

855.63585

293.4

[M+Na-2H]-

817.59667

271.7

[M]+

796.62145

291.1

[M]-

796.62255

291.1

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

Pc(p-18:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe