PubChemLite - Dtxsid801344742 (C54H106NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H106NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55-3)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,52,55H,4-18,20,22-51H2,1-3H3,(H,58,59)/b21-19-

InChIKey

FOPCEYLVNXGDNI-VZCXRCSSSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

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]+	928.77288	327.1
[M+Na]+	950.75482	327.5
[M-H]-	926.75832	313.0
[M+NH4]+	945.79942	332.4
[M+K]+	966.72876	335.3
[M+H-H2O]+	910.76286	316.1
[M+HCOO]-	972.76380	322.3
[M+CH3COO]-	986.77945	323.1
[M+Na-2H]-	948.74027	300.4
[M]+	927.76505	326.2
[M]-	927.76615	326.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

928.77288

327.1

[M+Na]+

950.75482

327.5

[M-H]-

926.75832

313.0

[M+NH4]+

945.79942

332.4

[M+K]+

966.72876

335.3

[M+H-H2O]+

910.76286

316.1

[M+HCOO]-

972.76380

322.3

[M+CH3COO]-

986.77945

323.1

[M+Na-2H]-

948.74027

300.4

[M]+

927.76505

326.2

[M]-

927.76615

326.2

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

Dtxsid801344742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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