Schembl30555955 (C41H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C41H82NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42-3)37-47-40(43)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h39,42H,4-38H2,1-3H3,(H,45,46)

InChIKey

FJWUBOQGMAPUAN-UHFFFAOYSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-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]+	748.585076	289.4
[M+Na]+	770.567018	291.4
[M-H]-	746.570524	279.3
[M+NH4]+	765.611623	294.4
[M+K]+	786.540958	294.2
[M+H-H2O]+	730.575060	279.5
[M+HCOO]-	792.576001	288.6
[M+CH3COO]-	806.591651	291.3
[M+Na-2H]-	768.552466	266.9
[M]+	747.57725142	287.0
[M]-	747.57834858	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.585076

289.4

[M+Na]+

770.567018

291.4

[M-H]-

746.570524

279.3

[M+NH4]+

765.611623

294.4

[M+K]+

786.540958

294.2

[M+H-H2O]+

730.575060

279.5

[M+HCOO]-

792.576001

288.6

[M+CH3COO]-

806.591651

291.3

[M+Na-2H]-

768.552466

266.9

[M]+

747.57725142

287.0

[M]-

747.57834858

287.0

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

Schembl30555955

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe