PubChemLite - Pe-nme2(20:0/15:0) (C42H84NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H84NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3)4)51-42(45)35-33-31-29-27-24-18-16-14-12-10-8-6-2/h40H,5-39H2,1-4H3,(H,46,47)

InChIKey

SGQBFFDIWZOXBW-UHFFFAOYSA-N

Compound name

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

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]+	762.60072	294.0
[M+Na]+	784.58266	297.5
[M-H]-	760.58616	285.7
[M+NH4]+	779.62726	303.1
[M+K]+	800.55660	301.2
[M+H-H2O]+	744.59070	285.9
[M+HCOO]-	806.59164	292.2
[M+CH3COO]-	820.60729	296.6
[M+Na-2H]-	782.56811	272.6
[M]+	761.59289	293.4
[M]-	761.59399	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.60072

294.0

[M+Na]+

784.58266

297.5

[M-H]-

760.58616

285.7

[M+NH4]+

779.62726

303.1

[M+K]+

800.55660

301.2

[M+H-H2O]+

744.59070

285.9

[M+HCOO]-

806.59164

292.2

[M+CH3COO]-

820.60729

296.6

[M+Na-2H]-

782.56811

272.6

[M]+

761.59289

293.4

[M]-

761.59399

293.4

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

Pe-nme2(20:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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