PubChemLite - Pe-nme(22:0/18:3(6z,9z,12z)) (C46H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h13,15,19,24,29,31,44,47H,4-12,14,16-18,20-23,25-28,30,32-43H2,1-3H3,(H,50,51)/b15-13-,24-19-,31-29-

InChIKey

UCCQOERTIKDMNQ-NMXOYUKQSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 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]+	812.61641	298.8
[M+Na]+	834.59835	301.9
[M-H]-	810.60185	289.4
[M+NH4]+	829.64295	304.8
[M+K]+	850.57229	305.3
[M+H-H2O]+	794.60639	288.7
[M+HCOO]-	856.60733	298.7
[M+CH3COO]-	870.62298	300.9
[M+Na-2H]-	832.58380	276.0
[M]+	811.60858	296.4
[M]-	811.60968	296.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.61641

298.8

[M+Na]+

834.59835

301.9

[M-H]-

810.60185

289.4

[M+NH4]+

829.64295

304.8

[M+K]+

850.57229

305.3

[M+H-H2O]+

794.60639

288.7

[M+HCOO]-

856.60733

298.7

[M+CH3COO]-

870.62298

300.9

[M+Na-2H]-

832.58380

276.0

[M]+

811.60858

296.4

[M]-

811.60968

296.4

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

Pe-nme(22:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe