PubChemLite - Pc(20:3(5z,8z,11z)/18:1(11z)) (C46H85NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25-26,30,32,44H,6-16,18,21,23-24,27-29,31,33-43H2,1-5H3/p+1/b19-17-,22-20-,26-25-,32-30-/t44-/m1/s1

InChIKey

PIOANQACZQFPEA-UKBQUFHJSA-O

Compound name

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]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]+	811.60854	293.5
[M+Na]+	833.59048	296.4
[M-H]-	809.59398	288.3
[M+NH4]+	828.63508	302.7
[M+K]+	849.56442	299.4
[M+H-H2O]+	793.59852	278.4
[M+HCOO]-	855.59946	299.6
[M+CH3COO]-	869.61511	293.9
[M+Na-2H]-	831.57593	272.3
[M]+	810.60071	291.6
[M]-	810.60181	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.60854

293.5

[M+Na]+

833.59048

296.4

[M-H]-

809.59398

288.3

[M+NH4]+

828.63508

302.7

[M+K]+

849.56442

299.4

[M+H-H2O]+

793.59852

278.4

[M+HCOO]-

855.59946

299.6

[M+CH3COO]-

869.61511

293.9

[M+Na-2H]-

831.57593

272.3

[M]+

810.60071

291.6

[M]-

810.60181

291.6

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

Pc(20:3(5z,8z,11z)/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe