PubChemLite - Pe-nme(15:0/24:0) (C45H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C45H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46-3)41-51-44(47)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h43,46H,4-42H2,1-3H3,(H,49,50)

InChIKey

CYIBKFAPULSYDY-UHFFFAOYSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 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]+	804.64768	302.1
[M+Na]+	826.62962	303.5
[M-H]-	802.63312	290.5
[M+NH4]+	821.67422	307.1
[M+K]+	842.60356	307.9
[M+H-H2O]+	786.63766	291.8
[M+HCOO]-	848.63860	299.8
[M+CH3COO]-	862.65425	301.7
[M+Na-2H]-	824.61507	278.1
[M]+	803.63985	300.1
[M]-	803.64095	300.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.64768

302.1

[M+Na]+

826.62962

303.5

[M-H]-

802.63312

290.5

[M+NH4]+

821.67422

307.1

[M+K]+

842.60356

307.9

[M+H-H2O]+

786.63766

291.8

[M+HCOO]-

848.63860

299.8

[M+CH3COO]-

862.65425

301.7

[M+Na-2H]-

824.61507

278.1

[M]+

803.63985

300.1

[M]-

803.64095

300.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe