PubChemLite - Pc(22:0/20:4(8z,11z,14z,17z)) (C50H93NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,29,31,48H,6-8,10,12-14,16,18-20,22,24-28,30,32-47H2,1-5H3/p+1/b11-9-,17-15-,23-21-,31-29-/t48-/m1/s1

InChIKey

BUDCKLMBPWXPIS-BVGFWLPASA-O

Compound name

2-[[(2R)-3-docosanoyloxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-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]+	867.67118	305.8
[M+Na]+	889.65312	307.9
[M-H]-	865.65662	299.0
[M+NH4]+	884.69772	314.9
[M+K]+	905.62706	312.6
[M+H-H2O]+	849.66116	290.3
[M+HCOO]-	911.66210	310.3
[M+CH3COO]-	925.67775	304.2
[M+Na-2H]-	887.63857	283.1
[M]+	866.66335	304.4
[M]-	866.66445	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.67118

305.8

[M+Na]+

889.65312

307.9

[M-H]-

865.65662

299.0

[M+NH4]+

884.69772

314.9

[M+K]+

905.62706

312.6

[M+H-H2O]+

849.66116

290.3

[M+HCOO]-

911.66210

310.3

[M+CH3COO]-

925.67775

304.2

[M+Na-2H]-

887.63857

283.1

[M]+

866.66335

304.4

[M]-

866.66445

304.4

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

Pc(22:0/20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe