PubChemLite - Pe(p-18:0/20:0) (C43H86NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35-/t42-/m1/s1

InChIKey

ALJUYAAJNSNTHU-PVPDQLFYSA-N

Compound name

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

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]+	760.62148	287.3
[M+Na]+	782.60342	290.2
[M+NH4]+	777.64802	290.8
[M+K]+	798.57736	290.9
[M-H]-	758.60692	274.0
[M+Na-2H]-	780.58887	285.1
[M]+	759.61365	284.9
[M]-	759.61475	284.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.62148

287.3

[M+Na]+

782.60342

290.2

[M+NH4]+

777.64802

290.8

[M+K]+

798.57736

290.9

[M-H]-

758.60692

274.0

[M+Na-2H]-

780.58887

285.1

[M]+

759.61365

284.9

[M]-

759.61475

284.9

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

Pe(p-18:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe