PubChemLite - Pe-nme(22:0/22:0) (C50H100NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48,51H,4-47H2,1-3H3,(H,54,55)

InChIKey

DAWLMXKVMBXHEV-UHFFFAOYSA-N

Compound name

[2-docosanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 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]+	874.72588	317.5
[M+Na]+	896.70782	318.0
[M-H]-	872.71132	304.0
[M+NH4]+	891.75242	322.5
[M+K]+	912.68176	324.6
[M+H-H2O]+	856.71586	306.8
[M+HCOO]-	918.71680	313.3
[M+CH3COO]-	932.73245	314.3
[M+Na-2H]-	894.69327	291.6
[M]+	873.71805	316.2
[M]-	873.71915	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.72588

317.5

[M+Na]+

896.70782

318.0

[M-H]-

872.71132

304.0

[M+NH4]+

891.75242

322.5

[M+K]+

912.68176

324.6

[M+H-H2O]+

856.71586

306.8

[M+HCOO]-

918.71680

313.3

[M+CH3COO]-

932.73245

314.3

[M+Na-2H]-

894.69327

291.6

[M]+

873.71805

316.2

[M]-

873.71915

316.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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