PubChemLite - Pe-nme(22:0/15:0) (C43H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C43H86NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44-3)52-43(46)36-34-32-30-28-25-17-15-13-11-9-7-5-2/h41,44H,4-40H2,1-3H3,(H,47,48)

InChIKey

IJVVZLKYHVRYJK-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	776.61641	295.8
[M+Na]+	798.59835	297.5
[M-H]-	774.60185	285.0
[M+NH4]+	793.64295	300.8
[M+K]+	814.57229	301.1
[M+H-H2O]+	758.60639	285.7
[M+HCOO]-	820.60733	294.3
[M+CH3COO]-	834.62298	296.5
[M+Na-2H]-	796.58380	272.5
[M]+	775.60858	293.6
[M]-	775.60968	293.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.61641

295.8

[M+Na]+

798.59835

297.5

[M-H]-

774.60185

285.0

[M+NH4]+

793.64295

300.8

[M+K]+

814.57229

301.1

[M+H-H2O]+

758.60639

285.7

[M+HCOO]-

820.60733

294.3

[M+CH3COO]-

834.62298

296.5

[M+Na-2H]-

796.58380

272.5

[M]+

775.60858

293.6

[M]-

775.60968

293.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe