PubChemLite - Pe-nme2(18:0/18:2(9z,12z)) (C43H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,41H,5-13,15,17-19,21,23-40H2,1-4H3,(H,47,48)/b16-14-,22-20-

InChIKey

BIPQPWIEWLBJOR-DYMXKLMASA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

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]+	772.58508	293.2
[M+Na]+	794.56702	297.7
[M-H]-	770.57052	286.1
[M+NH4]+	789.61162	302.9
[M+K]+	810.54096	300.9
[M+H-H2O]+	754.57506	285.1
[M+HCOO]-	816.57600	292.7
[M+CH3COO]-	830.59165	296.9
[M+Na-2H]-	792.55247	272.4
[M]+	771.57725	292.2
[M]-	771.57835	292.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.58508

293.2

[M+Na]+

794.56702

297.7

[M-H]-

770.57052

286.1

[M+NH4]+

789.61162

302.9

[M+K]+

810.54096

300.9

[M+H-H2O]+

754.57506

285.1

[M+HCOO]-

816.57600

292.7

[M+CH3COO]-

830.59165

296.9

[M+Na-2H]-

792.55247

272.4

[M]+

771.57725

292.2

[M]-

771.57835

292.2

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

Pe-nme2(18:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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