PubChemLite - Pe-nme2(15:0/22:2(13z,16z)) (C44H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H84NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-28-26-18-16-14-12-10-8-6-2/h13,15,19-20,42H,5-12,14,16-18,21-41H2,1-4H3,(H,48,49)/b15-13-,20-19-

InChIKey

DOPKBXYIXNDNSE-SESCJMQFSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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	296.4
[M+Na]+	808.58266	300.7
[M-H]-	784.58616	288.9
[M+NH4]+	803.62726	306.0
[M+K]+	824.55660	304.3
[M+H-H2O]+	768.59070	288.2
[M+HCOO]-	830.59164	295.5
[M+CH3COO]-	844.60729	299.5
[M+Na-2H]-	806.56811	275.2
[M]+	785.59289	295.5
[M]-	785.59399	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.60072

296.4

[M+Na]+

808.58266

300.7

[M-H]-

784.58616

288.9

[M+NH4]+

803.62726

306.0

[M+K]+

824.55660

304.3

[M+H-H2O]+

768.59070

288.2

[M+HCOO]-

830.59164

295.5

[M+CH3COO]-

844.60729

299.5

[M+Na-2H]-

806.56811

275.2

[M]+

785.59289

295.5

[M]-

785.59399

295.5

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

Pe-nme2(15:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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