PubChemLite - Dtxsid801344778 (C50H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C50H92NO8P/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/h12-15,18-21,48,51H,4-11,16-17,22-47H2,1-3H3,(H,54,55)/b14-12-,15-13-,20-18-,21-19-

InChIKey

CQMCVVIEPFTDDQ-QYCRHRGJSA-N

Compound name

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	866.66335	309.0
[M+Na]+	888.64529	312.0
[M-H]-	864.64879	298.9
[M+NH4]+	883.68989	315.3
[M+K]+	904.61923	316.7
[M+H-H2O]+	848.65333	298.6
[M+HCOO]-	910.65427	308.3
[M+CH3COO]-	924.66992	310.0
[M+Na-2H]-	886.63074	285.3
[M]+	865.65552	306.9
[M]-	865.65662	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.66335

309.0

[M+Na]+

888.64529

312.0

[M-H]-

864.64879

298.9

[M+NH4]+

883.68989

315.3

[M+K]+

904.61923

316.7

[M+H-H2O]+

848.65333

298.6

[M+HCOO]-

910.65427

308.3

[M+CH3COO]-

924.66992

310.0

[M+Na-2H]-

886.63074

285.3

[M]+

865.65552

306.9

[M]-

865.65662

306.9

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

Dtxsid801344778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe