PubChemLite - Pe-nme(20:0/20:0) (C46H92NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44,47H,4-43H2,1-3H3,(H,50,51)

InChIKey

YDPUFXKSFURURG-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-icosanoyloxypropyl] 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]+	818.66335	305.2
[M+Na]+	840.64529	306.4
[M-H]-	816.64879	293.3
[M+NH4]+	835.68989	310.3
[M+K]+	856.61923	311.3
[M+H-H2O]+	800.65333	294.9
[M+HCOO]-	862.65427	302.6
[M+CH3COO]-	876.66992	304.3
[M+Na-2H]-	838.63074	280.8
[M]+	817.65552	303.4
[M]-	817.65662	303.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

818.66335

305.2

[M+Na]+

840.64529

306.4

[M-H]-

816.64879

293.3

[M+NH4]+

835.68989

310.3

[M+K]+

856.61923

311.3

[M+H-H2O]+

800.65333

294.9

[M+HCOO]-

862.65427

302.6

[M+CH3COO]-

876.66992

304.3

[M+Na-2H]-

838.63074

280.8

[M]+

817.65552

303.4

[M]-

817.65662

303.4

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

Pe-nme(20:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe