PubChemLite - Pe-nme(18:3(6z,9z,12z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H74NO8P/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/h6,8,12-15,18-20,22-24,27-30,33,35,44,47H,4-5,7,9-11,16-17,21,25-26,31-32,34,36-43H2,1-3H3,(H,50,51)/b8-6-,14-12-,15-13-,20-18-,23-22-,24-19-,29-27-,30-28-,35-33-

InChIKey

XKWPCBCGBZNHQB-MPOBOTEFSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	800.52248	288.6
[M+Na]+	822.50442	295.4
[M-H]-	798.50792	284.3
[M+NH4]+	817.54902	296.7
[M+K]+	838.47836	296.0
[M+H-H2O]+	782.51246	278.8
[M+HCOO]-	844.51340	293.7
[M+CH3COO]-	858.52905	293.8
[M+Na-2H]-	820.48987	268.8
[M]+	799.51465	285.0
[M]-	799.51575	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.52248

288.6

[M+Na]+

822.50442

295.4

[M-H]-

798.50792

284.3

[M+NH4]+

817.54902

296.7

[M+K]+

838.47836

296.0

[M+H-H2O]+

782.51246

278.8

[M+HCOO]-

844.51340

293.7

[M+CH3COO]-

858.52905

293.8

[M+Na-2H]-

820.48987

268.8

[M]+

799.51465

285.0

[M]-

799.51575

285.0

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

Pe-nme(18:3(6z,9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe