PubChemLite - 86288-11-1 (C44H83NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[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/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1

InChIKey

DUUSFCFZBREELS-WWBBCYQPSA-O

Compound name

2-[[(2R)-3-hexadecoxy-2-[(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]+	769.59798	287.0
[M+Na]+	791.57992	289.2
[M+NH4]+	786.62452	260.8
[M+K]+	807.55386	295.0
[M-H]-	767.58342	281.0
[M+Na-2H]-	789.56537	274.5
[M]+	768.59015	286.8
[M]-	768.59125	286.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.59798

287.0

[M+Na]+

791.57992

289.2

[M+NH4]+

786.62452

260.8

[M+K]+

807.55386

295.0

[M-H]-

767.58342

281.0

[M+Na-2H]-

789.56537

274.5

[M]+

768.59015

286.8

[M]-

768.59125

286.8

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

86288-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe