PubChemLite - Pe-nme2(20:0/24:1(15z)) (C51H100NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C51H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3)4)47-57-50(53)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-2/h19,21,49H,5-18,20,22-48H2,1-4H3,(H,55,56)/b21-19-

InChIKey

QQWUWXCNWHWPRZ-VZCXRCSSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	886.72588	320.0
[M+Na]+	908.70782	322.5
[M-H]-	884.71132	309.0
[M+NH4]+	903.75242	329.3
[M+K]+	924.68176	329.5
[M+H-H2O]+	868.71586	311.1
[M+HCOO]-	930.71680	315.6
[M+CH3COO]-	944.73245	318.3
[M+Na-2H]-	906.69327	295.7
[M]+	885.71805	320.3
[M]-	885.71915	320.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

886.72588

320.0

[M+Na]+

908.70782

322.5

[M-H]-

884.71132

309.0

[M+NH4]+

903.75242

329.3

[M+K]+

924.68176

329.5

[M+H-H2O]+

868.71586

311.1

[M+HCOO]-

930.71680

315.6

[M+CH3COO]-

944.73245

318.3

[M+Na-2H]-

906.69327

295.7

[M]+

885.71805

320.3

[M]-

885.71915

320.3

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

Pe-nme2(20:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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