PubChemLite - Pe-nme(18:2(9z,12z)/22:0) (C46H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C46H88NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h13,15,19,24,44,47H,4-12,14,16-18,20-23,25-43H2,1-3H3,(H,50,51)/b15-13-,24-19-

InChIKey

LUGHGQJFUFDMDQ-HUVFJZIESA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] docosanoate

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]+	814.63204	300.9
[M+Na]+	836.61398	303.3
[M-H]-	812.61748	290.6
[M+NH4]+	831.65858	306.5
[M+K]+	852.58792	307.2
[M+H-H2O]+	796.62202	290.7
[M+HCOO]-	858.62296	299.9
[M+CH3COO]-	872.63861	302.0
[M+Na-2H]-	834.59943	277.5
[M]+	813.62421	298.6
[M]-	813.62531	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

814.63204

300.9

[M+Na]+

836.61398

303.3

[M-H]-

812.61748

290.6

[M+NH4]+

831.65858

306.5

[M+K]+

852.58792

307.2

[M+H-H2O]+

796.62202

290.7

[M+HCOO]-

858.62296

299.9

[M+CH3COO]-

872.63861

302.0

[M+Na-2H]-

834.59943

277.5

[M]+

813.62421

298.6

[M]-

813.62531

298.6

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

Pe-nme(18:2(9z,12z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe