PubChemLite - Pe-nme2(18:0/14:0) (C39H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)

InChIKey

UGUDKKDFZAUPSB-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] 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]+	720.55378	284.3
[M+Na]+	742.53572	288.2
[M-H]-	718.53922	277.0
[M+NH4]+	737.58032	293.3
[M+K]+	758.50966	290.7
[M+H-H2O]+	702.54376	276.4
[M+HCOO]-	764.54470	283.6
[M+CH3COO]-	778.56035	288.8
[M+Na-2H]-	740.52117	264.0
[M]+	719.54595	283.3
[M]-	719.54705	283.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.55378

284.3

[M+Na]+

742.53572

288.2

[M-H]-

718.53922

277.0

[M+NH4]+

737.58032

293.3

[M+K]+

758.50966

290.7

[M+H-H2O]+

702.54376

276.4

[M+HCOO]-

764.54470

283.6

[M+CH3COO]-

778.56035

288.8

[M+Na-2H]-

740.52117

264.0

[M]+

719.54595

283.3

[M]-

719.54705

283.3

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

Pe-nme2(18:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe