PubChemLite - Pc(p-18:1(9z)/20:0) (C46H91NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,38,41,45H,6-20,22,24-37,39-40,42-44H2,1-5H3/p+1/b23-21-,41-38-

InChIKey

QRKPRYUOVGQVHV-MOVUKYBSSA-O

Compound name

2-[hydroxy-[2-icosanoyloxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]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]+	801.66058	298.2
[M+Na]+	823.64252	299.2
[M-H]-	799.64602	288.2
[M+NH4]+	818.68712	304.0
[M+K]+	839.61646	303.2
[M+H-H2O]+	783.65056	282.1
[M+HCOO]-	845.65150	304.4
[M+CH3COO]-	859.66715	296.2
[M+Na-2H]-	821.62797	275.1
[M]+	800.65275	295.9
[M]-	800.65385	295.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.66058

298.2

[M+Na]+

823.64252

299.2

[M-H]-

799.64602

288.2

[M+NH4]+

818.68712

304.0

[M+K]+

839.61646

303.2

[M+H-H2O]+

783.65056

282.1

[M+HCOO]-

845.65150

304.4

[M+CH3COO]-

859.66715

296.2

[M+Na-2H]-

821.62797

275.1

[M]+

800.65275

295.9

[M]-

800.65385

295.9

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

Pc(p-18:1(9z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe