PubChemLite - Pe-nme2(22:4(7z,10z,13z,16z)/16:0) (C45H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C45H82NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-25-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,26-27,43H,5-12,14,16-18,21,24-25,28-42H2,1-4H3,(H,49,50)/b15-13-,20-19-,23-22-,27-26-

InChIKey

ZWXAMGPVZILBNX-OTEKZLIUSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (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]+	796.58508	295.8
[M+Na]+	818.56702	301.2
[M-H]-	794.57052	289.6
[M+NH4]+	813.61162	306.1
[M+K]+	834.54096	304.2
[M+H-H2O]+	778.57506	287.6
[M+HCOO]-	840.57600	296.2
[M+CH3COO]-	854.59165	299.7
[M+Na-2H]-	816.55247	275.2
[M]+	795.57725	294.7
[M]-	795.57835	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.58508

295.8

[M+Na]+

818.56702

301.2

[M-H]-

794.57052

289.6

[M+NH4]+

813.61162

306.1

[M+K]+

834.54096

304.2

[M+H-H2O]+

778.57506

287.6

[M+HCOO]-

840.57600

296.2

[M+CH3COO]-

854.59165

299.7

[M+Na-2H]-

816.55247

275.2

[M]+

795.57725

294.7

[M]-

795.57835

294.7

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)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe