PubChemLite - Pe-nme(20:1(11z)/18:2(9z,12z)) (C44H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H82NO8P/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/h13,15,18-20,22,42,45H,4-12,14,16-17,21,23-41H2,1-3H3,(H,48,49)/b15-13-,20-18-,22-19-

InChIKey

VEBRGBNEUMSGAC-PTLFRALASA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

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]+	784.58508	292.6
[M+Na]+	806.56702	296.0
[M-H]-	782.57052	283.9
[M+NH4]+	801.61162	298.6
[M+K]+	822.54096	298.6
[M+H-H2O]+	766.57506	282.6
[M+HCOO]-	828.57600	293.3
[M+CH3COO]-	842.59165	295.6
[M+Na-2H]-	804.55247	270.5
[M]+	783.57725	289.9
[M]-	783.57835	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.58508

292.6

[M+Na]+

806.56702

296.0

[M-H]-

782.57052

283.9

[M+NH4]+

801.61162

298.6

[M+K]+

822.54096

298.6

[M+H-H2O]+

766.57506

282.6

[M+HCOO]-

828.57600

293.3

[M+CH3COO]-

842.59165

295.6

[M+Na-2H]-

804.55247

270.5

[M]+

783.57725

289.9

[M]-

783.57835

289.9

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

Pe-nme(20:1(11z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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