PubChemLite - Pe-nme2(22:0/15:0) (C44H88NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H88NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3,(H,48,49)

InChIKey

KNXLOCDBQSBOFY-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] docosanoate

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	300.5
[M+Na]+	812.61398	303.5
[M-H]-	788.61748	291.3
[M+NH4]+	807.65858	309.5
[M+K]+	828.58792	308.1
[M+H-H2O]+	772.62202	292.1
[M+HCOO]-	834.62296	297.8
[M+CH3COO]-	848.63861	301.8
[M+Na-2H]-	810.59943	278.2
[M]+	789.62421	300.0
[M]-	789.62531	300.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.63204

300.5

[M+Na]+

812.61398

303.5

[M-H]-

788.61748

291.3

[M+NH4]+

807.65858

309.5

[M+K]+

828.58792

308.1

[M+H-H2O]+

772.62202

292.1

[M+HCOO]-

834.62296

297.8

[M+CH3COO]-

848.63861

301.8

[M+Na-2H]-

810.59943

278.2

[M]+

789.62421

300.0

[M]-

789.62531

300.0

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

Pe-nme2(22:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe