PubChemLite - Pc(o-22:1(13z)/22:3(10z,13z,16z)) (C52H99NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,51H,6-14,16,18-19,24-26,28,30-50H2,1-5H3/p+1/b17-15-,22-20-,23-21-,29-27-/t51-/m1/s1

InChIKey

ADCPDRAGQLKVRI-DFPONBFASA-O

Compound name

2-[[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-docos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	881.72322	312.1
[M+Na]+	903.70516	313.2
[M-H]-	879.70866	301.5
[M+NH4]+	898.74976	318.4
[M+K]+	919.67910	318.8
[M+H-H2O]+	863.71320	295.6
[M+HCOO]-	925.71414	317.7
[M+CH3COO]-	939.72979	309.0
[M+Na-2H]-	901.69061	287.8
[M]+	880.71539	310.0
[M]-	880.71649	310.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.72322

312.1

[M+Na]+

903.70516

313.2

[M-H]-

879.70866

301.5

[M+NH4]+

898.74976

318.4

[M+K]+

919.67910

318.8

[M+H-H2O]+

863.71320

295.6

[M+HCOO]-

925.71414

317.7

[M+CH3COO]-

939.72979

309.0

[M+Na-2H]-

901.69061

287.8

[M]+

880.71539

310.0

[M]-

880.71649

310.0

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

Pc(o-22:1(13z)/22:3(10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe