PubChemLite - Pe-nme2(16:0/18:1(9z)) (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h19-20,39H,5-18,21-38H2,1-4H3,(H,45,46)/b20-19-/t39-/m1/s1

InChIKey

ZSVMWQMKUKDZTH-DPTAKULKSA-N

Compound name

[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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]+	746.56941	289.4
[M+Na]+	768.55135	292.1
[M+NH4]+	763.59595	296.1
[M+K]+	784.52529	292.7
[M-H]-	744.55485	279.9
[M+Na-2H]-	766.53680	288.4
[M]+	745.56158	288.5
[M]-	745.56268	288.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.56941

289.4

[M+Na]+

768.55135

292.1

[M+NH4]+

763.59595

296.1

[M+K]+

784.52529

292.7

[M-H]-

744.55485

279.9

[M+Na-2H]-

766.53680

288.4

[M]+

745.56158

288.5

[M]-

745.56268

288.5

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

Pe-nme2(16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe