PubChemLite - Pe-nme2(18:1(9z)/20:4(5z,8z,11z,14z)) (C45H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H80NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13,15,19-21,23-24,26,30,32,43H,5-12,14,16-18,22,25,27-29,31,33-42H2,1-4H3,(H,49,50)/b15-13-,21-19-,23-20-,26-24-,32-30-

InChIKey

CSYFBLOXSWNAJB-ZMKYCBKGSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	794.56941	294.1
[M+Na]+	816.55135	300.1
[M-H]-	792.55485	288.8
[M+NH4]+	811.59595	304.7
[M+K]+	832.52529	302.7
[M+H-H2O]+	776.55939	286.0
[M+HCOO]-	838.56033	295.4
[M+CH3COO]-	852.57598	298.5
[M+Na-2H]-	814.53680	274.0
[M]+	793.56158	292.8
[M]-	793.56268	292.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.56941

294.1

[M+Na]+

816.55135

300.1

[M-H]-

792.55485

288.8

[M+NH4]+

811.59595

304.7

[M+K]+

832.52529

302.7

[M+H-H2O]+

776.55939

286.0

[M+HCOO]-

838.56033

295.4

[M+CH3COO]-

852.57598

298.5

[M+Na-2H]-

814.53680

274.0

[M]+

793.56158

292.8

[M]-

793.56268

292.8

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

Pe-nme2(18:1(9z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe