PubChemLite - Pe-nme(22:1(13z)/18:3(9z,12z,15z)) (C46H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H84NO8P/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/h7,9,13,15,18-20,24,44,47H,4-6,8,10-12,14,16-17,21-23,25-43H2,1-3H3,(H,50,51)/b9-7-,15-13-,20-18-,24-19-

InChIKey

QQHJKVMFCZUIQF-OBTZBYOCSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-docos-13-enoate

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]+	810.60072	296.9
[M+Na]+	832.58266	300.5
[M-H]-	808.58616	288.3
[M+NH4]+	827.62726	303.2
[M+K]+	848.55660	303.6
[M+H-H2O]+	792.59070	286.8
[M+HCOO]-	854.59164	297.7
[M+CH3COO]-	868.60729	299.7
[M+Na-2H]-	830.56811	274.6
[M]+	809.59289	294.2
[M]-	809.59399	294.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.60072

296.9

[M+Na]+

832.58266

300.5

[M-H]-

808.58616

288.3

[M+NH4]+

827.62726

303.2

[M+K]+

848.55660

303.6

[M+H-H2O]+

792.59070

286.8

[M+HCOO]-

854.59164

297.7

[M+CH3COO]-

868.60729

299.7

[M+Na-2H]-

830.56811

274.6

[M]+

809.59289

294.2

[M]-

809.59399

294.2

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

Pe-nme(22:1(13z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe