PubChemLite - Pe-nme(18:2(9z,12z)/22:4(7z,10z,13z,16z)) (C46H80NO8P)

Structural Information

Molecular Formula

SMILES

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

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/h12-15,18-20,22-24,27,29,44,47H,4-11,16-17,21,25-26,28,30-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,23-22-,24-19-,29-27-

InChIKey

PXMCROREXADPRE-MJRWBXMJSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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(18:2(9z,12z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe