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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h16,18,39H,5-15,17,19-38H2,1-4H3,(H,45,46)/b18-16-

InChIKey

RMARBPFAEGEQBO-VLGSPTGOSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]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]+	746.569406	288.7
[M+Na]+	768.551348	293.0
[M-H]-	744.554854	281.6
[M+NH4]+	763.595953	298.1
[M+K]+	784.525288	295.8
[M+H-H2O]+	728.559390	280.8
[M+HCOO]-	790.560331	288.1
[M+CH3COO]-	804.575981	292.8
[M+Na-2H]-	766.536796	268.2
[M]+	745.56158142	287.8
[M]-	745.56267858	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.569406

288.7

[M+Na]+

768.551348

293.0

[M-H]-

744.554854

281.6

[M+NH4]+

763.595953

298.1

[M+K]+

784.525288

295.8

[M+H-H2O]+

728.559390

280.8

[M+HCOO]-

790.560331

288.1

[M+CH3COO]-

804.575981

292.8

[M+Na-2H]-

766.536796

268.2

[M]+

745.56158142

287.8

[M]-

745.56267858

287.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe