PubChemLite - Pe-nme(20:0/18:0) (C44H88NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

OVRAVBGLOQEXKO-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] 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]+	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(20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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