PubChemLite - Pe-nme2(22:4(7z,10z,13z,16z)/15:0) (C44H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C44H80NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,25,27,42H,5-12,14,16-18,21,24,26,28-41H2,1-4H3,(H,48,49)/b15-13-,20-19-,23-22-,27-25-

InChIKey

XBSNZXIKWJJYEL-SLSRMECRSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (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]+	782.56941	292.7
[M+Na]+	804.55135	298.3
[M-H]-	780.55485	286.9
[M+NH4]+	799.59595	303.0
[M+K]+	820.52529	300.9
[M+H-H2O]+	764.55939	284.6
[M+HCOO]-	826.56033	293.5
[M+CH3COO]-	840.57598	297.1
[M+Na-2H]-	802.53680	272.5
[M]+	781.56158	291.4
[M]-	781.56268	291.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.56941

292.7

[M+Na]+

804.55135

298.3

[M-H]-

780.55485

286.9

[M+NH4]+

799.59595

303.0

[M+K]+

820.52529

300.9

[M+H-H2O]+

764.55939

284.6

[M+HCOO]-

826.56033

293.5

[M+CH3COO]-

840.57598

297.1

[M+Na-2H]-

802.53680

272.5

[M]+

781.56158

291.4

[M]-

781.56268

291.4

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

Pe-nme2(22:4(7z,10z,13z,16z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe