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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

XJLHAZSETMTODV-OTCDWEGQSA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-[(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	304.0
[M+Na]+	889.65312	305.6
[M+NH4]+	884.69772	282.4
[M+K]+	905.62706	311.3
[M-H]-	865.65662	265.2
[M+Na-2H]-	887.63857	290.1
[M]+	866.66335	303.7
[M]-	866.66445	303.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.67118

304.0

[M+Na]+

889.65312

305.6

[M+NH4]+

884.69772

282.4

[M+K]+

905.62706

311.3

[M-H]-

865.65662

265.2

[M+Na-2H]-

887.63857

290.1

[M]+

866.66335

303.7

[M]-

866.66445

303.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe