PubChemLite - Schembl15397311 (C42H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3,(H,46,47)

InChIKey

YYNNALSPFZYOOO-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

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]+	762.60072	292.0
[M+Na]+	784.58266	294.3
[M+NH4]+	779.62726	297.1
[M+K]+	800.55660	295.1
[M-H]-	760.58616	280.4
[M+Na-2H]-	782.56811	290.0
[M]+	761.59289	290.2
[M]-	761.59399	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.60072

292.0

[M+Na]+

784.58266

294.3

[M+NH4]+

779.62726

297.1

[M+K]+

800.55660

295.1

[M-H]-

760.58616

280.4

[M+Na-2H]-

782.56811

290.0

[M]+

761.59289

290.2

[M]-

761.59399

290.2

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

Schembl15397311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe