PubChemLite - Pe-nme(18:2(9z,12z)/22:5(4z,7z,10z,13z,16z)) (C46H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H78NO8P/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/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,23-22-,24-19-,29-27-,35-33-

InChIKey

RHNNAWMZFGNIAU-PKDDCAEBSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	804.55378	291.7
[M+Na]+	826.53572	297.1
[M-H]-	802.53922	285.6
[M+NH4]+	821.58032	299.0
[M+K]+	842.50966	298.7
[M+H-H2O]+	786.54376	281.7
[M+HCOO]-	848.54470	295.0
[M+CH3COO]-	862.56035	296.2
[M+Na-2H]-	824.52117	270.8
[M]+	803.54595	288.4
[M]-	803.54705	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.55378

291.7

[M+Na]+

826.53572

297.1

[M-H]-

802.53922

285.6

[M+NH4]+

821.58032

299.0

[M+K]+

842.50966

298.7

[M+H-H2O]+

786.54376

281.7

[M+HCOO]-

848.54470

295.0

[M+CH3COO]-

862.56035

296.2

[M+Na-2H]-

824.52117

270.8

[M]+

803.54595

288.4

[M]-

803.54705

288.4

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)/22:5(4z,7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe