PubChemLite - Pe-nme2(24:0/15:0) (C46H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C46H92NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3)4)55-46(49)39-37-35-33-31-28-18-16-14-12-10-8-6-2/h44H,5-43H2,1-4H3,(H,50,51)

InChIKey

INJZCNAHDIEBML-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] 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]+	818.66335	306.8
[M+Na]+	840.64529	309.5
[M-H]-	816.64879	296.8
[M+NH4]+	835.68989	315.8
[M+K]+	856.61923	314.9
[M+H-H2O]+	800.65333	298.2
[M+HCOO]-	862.65427	303.4
[M+CH3COO]-	876.66992	306.9
[M+Na-2H]-	838.63074	283.8
[M]+	817.65552	306.5
[M]-	817.65662	306.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

818.66335

306.8

[M+Na]+

840.64529

309.5

[M-H]-

816.64879

296.8

[M+NH4]+

835.68989

315.8

[M+K]+

856.61923

314.9

[M+H-H2O]+

800.65333

298.2

[M+HCOO]-

862.65427

303.4

[M+CH3COO]-

876.66992

306.9

[M+Na-2H]-

838.63074

283.8

[M]+

817.65552

306.5

[M]-

817.65662

306.5

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

Pe-nme2(24:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe