PubChemLite - Pe-nme(18:4(6z,9z,12z,15z)/22:2(13z,16z)) (C46H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H80NO8P/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/h7,9,12-15,18-20,24,28,30,44,47H,4-6,8,10-11,16-17,21-23,25-27,29,31-43H2,1-3H3,(H,50,51)/b9-7-,14-12-,15-13-,20-18-,24-19-,30-28-

InChIKey

VBAXDHVCBBXZGU-HGNQUWERSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	806.56941	293.3
[M+Na]+	828.55135	298.2
[M-H]-	804.55485	286.4
[M+NH4]+	823.59595	300.3
[M+K]+	844.52529	300.2
[M+H-H2O]+	788.55939	283.3
[M+HCOO]-	850.56033	295.8
[M+CH3COO]-	864.57598	297.4
[M+Na-2H]-	826.53680	272.0
[M]+	805.56158	290.3
[M]-	805.56268	290.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

806.56941

293.3

[M+Na]+

828.55135

298.2

[M-H]-

804.55485

286.4

[M+NH4]+

823.59595

300.3

[M+K]+

844.52529

300.2

[M+H-H2O]+

788.55939

283.3

[M+HCOO]-

850.56033

295.8

[M+CH3COO]-

864.57598

297.4

[M+Na-2H]-

826.53680

272.0

[M]+

805.56158

290.3

[M]-

805.56268

290.3

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

Pe-nme(18:4(6z,9z,12z,15z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe