PubChemLite - Pe-nme(22:4(7z,10z,13z,16z)/15:0) (C43H78NO8P)

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)OCCNC

InChI

InChI=1S/C43H78NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44-3)52-43(46)36-34-32-30-28-25-17-15-13-11-9-7-5-2/h12,14,18-19,21-22,24,26,41,44H,4-11,13,15-17,20,23,25,27-40H2,1-3H3,(H,47,48)/b14-12-,19-18-,22-21-,26-24-

InChIKey

LFMJLJWTVXNXBA-ZDIBONPUSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	768.55378	287.5
[M+Na]+	790.53572	291.7
[M-H]-	766.53922	280.1
[M+NH4]+	785.58032	293.9
[M+K]+	806.50966	293.5
[M+H-H2O]+	750.54376	277.7
[M+HCOO]-	812.54470	289.5
[M+CH3COO]-	826.56035	291.8
[M+Na-2H]-	788.52117	266.4
[M]+	767.54595	284.6
[M]-	767.54705	284.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.55378

287.5

[M+Na]+

790.53572

291.7

[M-H]-

766.53922

280.1

[M+NH4]+

785.58032

293.9

[M+K]+

806.50966

293.5

[M+H-H2O]+

750.54376

277.7

[M+HCOO]-

812.54470

289.5

[M+CH3COO]-

826.56035

291.8

[M+Na-2H]-

788.52117

266.4

[M]+

767.54595

284.6

[M]-

767.54705

284.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe