PubChemLite - Chebi:184708 (C55H106NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,53H,5-18,23-52H2,1-4H3,(H,59,60)/b21-19-,22-20-

InChIKey

RNMLBNWGHWFCFX-WRBBJXAJSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]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]+	940.77288	329.8
[M+Na]+	962.75482	332.2
[M-H]-	938.75832	318.1
[M+NH4]+	957.79942	339.4
[M+K]+	978.72876	340.4
[M+H-H2O]+	922.76286	320.6
[M+HCOO]-	984.76380	324.8
[M+CH3COO]-	998.77945	327.0
[M+Na-2H]-	960.74027	304.6
[M]+	939.76505	330.6
[M]-	939.76615	330.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

940.77288

329.8

[M+Na]+

962.75482

332.2

[M-H]-

938.75832

318.1

[M+NH4]+

957.79942

339.4

[M+K]+

978.72876

340.4

[M+H-H2O]+

922.76286

320.6

[M+HCOO]-

984.76380

324.8

[M+CH3COO]-

998.77945

327.0

[M+Na-2H]-

960.74027

304.6

[M]+

939.76505

330.6

[M]-

939.76615

330.6

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

Chebi:184708

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe