PubChemLite - Pe-nme(20:3(8z,11z,14z)/18:4(6z,9z,12z,15z)) (C44H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H74NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-20,22-24,27,29,42,45H,4-6,8,10-11,16-17,21,25-26,28,30-41H2,1-3H3,(H,48,49)/b9-7-,14-12-,15-13-,20-18-,22-19-,24-23-,29-27-

InChIKey

BTDXHLXONXZGPX-DKVZBSKESA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	776.52248	285.5
[M+Na]+	798.50442	291.3
[M-H]-	774.50792	280.2
[M+NH4]+	793.54902	292.8
[M+K]+	814.47836	292.1
[M+H-H2O]+	758.51246	275.8
[M+HCOO]-	820.51340	289.6
[M+CH3COO]-	834.52905	290.9
[M+Na-2H]-	796.48987	265.4
[M]+	775.51465	282.0
[M]-	775.51575	282.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.52248

285.5

[M+Na]+

798.50442

291.3

[M-H]-

774.50792

280.2

[M+NH4]+

793.54902

292.8

[M+K]+

814.47836

292.1

[M+H-H2O]+

758.51246

275.8

[M+HCOO]-

820.51340

289.6

[M+CH3COO]-

834.52905

290.9

[M+Na-2H]-

796.48987

265.4

[M]+

775.51465

282.0

[M]-

775.51575

282.0

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

Pe-nme(20:3(8z,11z,14z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe