PubChemLite - Pe-nme(20:0/18:2(9z,12z)) (C44H84NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84NO8P/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/h13,15,19,22,42,45H,4-12,14,16-18,20-21,23-41H2,1-3H3,(H,48,49)/b15-13-,22-19-

InChIKey

OXDZKXCMVWQIIZ-PAAGGKAGSA-N

Compound name

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

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]+	786.60072	294.6
[M+Na]+	808.58266	297.4
[M-H]-	784.58616	285.1
[M+NH4]+	803.62726	300.3
[M+K]+	824.55660	300.5
[M+H-H2O]+	768.59070	284.6
[M+HCOO]-	830.59164	294.4
[M+CH3COO]-	844.60729	296.8
[M+Na-2H]-	806.56811	272.1
[M]+	785.59289	292.1
[M]-	785.59399	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.60072

294.6

[M+Na]+

808.58266

297.4

[M-H]-

784.58616

285.1

[M+NH4]+

803.62726

300.3

[M+K]+

824.55660

300.5

[M+H-H2O]+

768.59070

284.6

[M+HCOO]-

830.59164

294.4

[M+CH3COO]-

844.60729

296.8

[M+Na-2H]-

806.56811

272.1

[M]+

785.59289

292.1

[M]-

785.59399

292.1

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

Pe-nme(20:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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