PubChemLite - Pe-nme(14:0/24:0) (C44H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C44H88NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-15-13-11-9-7-5-2/h42,45H,4-41H2,1-3H3,(H,48,49)

InChIKey

SBYGYMHDOKSYBQ-UHFFFAOYSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] tetracosanoate

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]+	790.63204	299.0
[M+Na]+	812.61398	300.5
[M-H]-	788.61748	287.8
[M+NH4]+	807.65858	304.0
[M+K]+	828.58792	304.5
[M+H-H2O]+	772.62202	288.8
[M+HCOO]-	834.62296	297.1
[M+CH3COO]-	848.63861	299.1
[M+Na-2H]-	810.59943	275.3
[M]+	789.62421	296.8
[M]-	789.62531	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.63204

299.0

[M+Na]+

812.61398

300.5

[M-H]-

788.61748

287.8

[M+NH4]+

807.65858

304.0

[M+K]+

828.58792

304.5

[M+H-H2O]+

772.62202

288.8

[M+HCOO]-

834.62296

297.1

[M+CH3COO]-

848.63861

299.1

[M+Na-2H]-

810.59943

275.3

[M]+

789.62421

296.8

[M]-

789.62531

296.8

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

Pe-nme(14:0/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe