PubChemLite - Pe-nme(24:1(15z)/22:0) (C52H102NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C52H102NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53-3)61-52(55)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h18,20,50,53H,4-17,19,21-49H2,1-3H3,(H,56,57)/b20-18-

InChIKey

LYMWWMGFYJPLCO-ZZEZOPTASA-N

Compound name

[2-docosanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (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]+	900.74158	321.2
[M+Na]+	922.72352	322.0
[M-H]-	898.72702	307.8
[M+NH4]+	917.76812	326.5
[M+K]+	938.69746	328.9
[M+H-H2O]+	882.73156	310.4
[M+HCOO]-	944.73250	317.2
[M+CH3COO]-	958.74815	318.2
[M+Na-2H]-	920.70897	295.2
[M]+	899.73375	320.0
[M]-	899.73485	320.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

900.74158

321.2

[M+Na]+

922.72352

322.0

[M-H]-

898.72702

307.8

[M+NH4]+

917.76812

326.5

[M+K]+

938.69746

328.9

[M+H-H2O]+

882.73156

310.4

[M+HCOO]-

944.73250

317.2

[M+CH3COO]-

958.74815

318.2

[M+Na-2H]-

920.70897

295.2

[M]+

899.73375

320.0

[M]-

899.73485

320.0

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

Pe-nme(24:1(15z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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