PubChemLite - Pe-nme2(15:0/14:0) (C36H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C36H72NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3)4)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3,(H,40,41)

InChIKey

SGCQWCQTOUGAGP-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] pentadecanoate

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]+	678.50688	274.3
[M+Na]+	700.48882	278.8
[M-H]-	676.49232	268.2
[M+NH4]+	695.53342	283.4
[M+K]+	716.46276	280.0
[M+H-H2O]+	660.49686	266.8
[M+HCOO]-	722.49780	274.8
[M+CH3COO]-	736.51345	280.8
[M+Na-2H]-	698.47427	255.3
[M]+	677.49905	273.1
[M]-	677.50015	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.50688

274.3

[M+Na]+

700.48882

278.8

[M-H]-

676.49232

268.2

[M+NH4]+

695.53342

283.4

[M+K]+

716.46276

280.0

[M+H-H2O]+

660.49686

266.8

[M+HCOO]-

722.49780

274.8

[M+CH3COO]-

736.51345

280.8

[M+Na-2H]-

698.47427

255.3

[M]+

677.49905

273.1

[M]-

677.50015

273.1

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

Pe-nme2(15:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe