Pe-nme2(18:0/16:0) (C41H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H82NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3,(H,45,46)

InChIKey

PVFCDVAGWYVJDL-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate

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]+	748.585076	290.8
[M+Na]+	770.567018	294.4
[M-H]-	746.570524	282.8
[M+NH4]+	765.611623	299.8
[M+K]+	786.540958	297.7
[M+H-H2O]+	730.575060	282.8
[M+HCOO]-	792.576001	289.4
[M+CH3COO]-	806.591651	294.0
[M+Na-2H]-	768.552466	269.7
[M]+	747.57725142	290.0
[M]-	747.57834858	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.585076

290.8

[M+Na]+

770.567018

294.4

[M-H]-

746.570524

282.8

[M+NH4]+

765.611623

299.8

[M+K]+

786.540958

297.7

[M+H-H2O]+

730.575060

282.8

[M+HCOO]-

792.576001

289.4

[M+CH3COO]-

806.591651

294.0

[M+Na-2H]-

768.552466

269.7

[M]+

747.57725142

290.0

[M]-

747.57834858

290.0

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

Pe-nme2(18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe