PubChemLite - Pe-nme(18:3(6z,9z,12z)/22:1(13z)) (C46H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C46H84NO8P/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/h13,15,18-20,24,28,30,44,47H,4-12,14,16-17,21-23,25-27,29,31-43H2,1-3H3,(H,50,51)/b15-13-,20-18-,24-19-,30-28-

InChIKey

SEYSWFVVKAKKOZ-MAMSGYNPSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (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	297.0
[M+Na]+	832.58266	300.8
[M+NH4]+	827.62726	301.9
[M+K]+	848.55660	301.8
[M-H]-	808.58616	287.2
[M+Na-2H]-	830.56811	295.5
[M]+	809.59289	296.1
[M]-	809.59399	296.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.60072

297.0

[M+Na]+

832.58266

300.8

[M+NH4]+

827.62726

301.9

[M+K]+

848.55660

301.8

[M-H]-

808.58616

287.2

[M+Na-2H]-

830.56811

295.5

[M]+

809.59289

296.1

[M]-

809.59399

296.1

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

Pe-nme(18:3(6z,9z,12z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe