PubChemLite - Pe(p-18:0/22:0) (C45H90NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,40,44H,3-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b40-37-/t44-/m1/s1

InChIKey

BSHHCPATECINMP-AZRNAUBQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosanoate

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]+	788.65278	293.7
[M+Na]+	810.63472	296.3
[M+NH4]+	805.67932	297.1
[M+K]+	826.60866	297.4
[M-H]-	786.63822	279.7
[M+Na-2H]-	808.62017	290.8
[M]+	787.64495	291.1
[M]-	787.64605	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.65278

293.7

[M+Na]+

810.63472

296.3

[M+NH4]+

805.67932

297.1

[M+K]+

826.60866

297.4

[M-H]-

786.63822

279.7

[M+Na-2H]-

808.62017

290.8

[M]+

787.64495

291.1

[M]-

787.64605

291.1

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

Pe(p-18:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe