PubChemLite - Pe-nme2(20:0/20:0) (C47H94NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45H,5-44H2,1-4H3,(H,51,52)

InChIKey

VPUCPRSMACOXPB-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] 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]+	832.67898	309.9
[M+Na]+	854.66092	312.5
[M-H]-	830.66442	299.6
[M+NH4]+	849.70552	318.9
[M+K]+	870.63486	318.2
[M+H-H2O]+	814.66896	301.3
[M+HCOO]-	876.66990	306.1
[M+CH3COO]-	890.68555	309.4
[M+Na-2H]-	852.64637	286.5
[M]+	831.67115	309.8
[M]-	831.67225	309.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.67898

309.9

[M+Na]+

854.66092

312.5

[M-H]-

830.66442

299.6

[M+NH4]+

849.70552

318.9

[M+K]+

870.63486

318.2

[M+H-H2O]+

814.66896

301.3

[M+HCOO]-

876.66990

306.1

[M+CH3COO]-

890.68555

309.4

[M+Na-2H]-

852.64637

286.5

[M]+

831.67115

309.8

[M]-

831.67225

309.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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