PubChemLite - (4s,7r)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide (C42H85NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1

InChIKey

PZNPLUBHRSSFHT-RRHRGVEJSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-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]+	763.60854	288.3
[M+Na]+	785.59048	290.3
[M+NH4]+	780.63508	265.1
[M+K]+	801.56442	294.8
[M-H]-	761.59398	282.3
[M+Na-2H]-	783.57593	275.6
[M]+	762.60071	288.0
[M]-	762.60181	288.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.60854

288.3

[M+Na]+

785.59048

290.3

[M+NH4]+

780.63508

265.1

[M+K]+

801.56442

294.8

[M-H]-

761.59398

282.3

[M+Na-2H]-

783.57593

275.6

[M]+

762.60071

288.0

[M]-

762.60181

288.0

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

(4s,7r)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe