PubChemLite - Pe-nme2(14:0/18:1(9z)) (C39H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h18-19,37H,5-17,20-36H2,1-4H3,(H,43,44)/b19-18-

InChIKey

IURHFFODMKHYOZ-HNENSFHCSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-9-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]+	718.53818	282.2
[M+Na]+	740.52012	286.8
[M-H]-	716.52362	275.8
[M+NH4]+	735.56472	291.6
[M+K]+	756.49406	288.8
[M+H-H2O]+	700.52816	274.4
[M+HCOO]-	762.52910	282.4
[M+CH3COO]-	776.54475	287.6
[M+Na-2H]-	738.50557	262.5
[M]+	717.53035	281.1
[M]-	717.53145	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.53818

282.2

[M+Na]+

740.52012

286.8

[M-H]-

716.52362

275.8

[M+NH4]+

735.56472

291.6

[M+K]+

756.49406

288.8

[M+H-H2O]+

700.52816

274.4

[M+HCOO]-

762.52910

282.4

[M+CH3COO]-

776.54475

287.6

[M+Na-2H]-

738.50557

262.5

[M]+

717.53035

281.1

[M]-

717.53145

281.1

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

Pe-nme2(14:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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