Pe-nme(20:1(11z)/15:0) (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C41H80NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42-3)50-41(44)34-32-30-28-26-23-17-15-13-11-9-7-5-2/h18-19,39,42H,4-17,20-38H2,1-3H3,(H,45,46)/b19-18-

InChIKey

RIDOWFTTZGQBMI-HNENSFHCSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-icos-11-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]+	746.569406	287.2
[M+Na]+	768.551348	289.8
[M-H]-	744.554854	278.0
[M+NH4]+	763.595953	292.6
[M+K]+	784.525288	292.2
[M+H-H2O]+	728.559390	277.4
[M+HCOO]-	790.560331	287.3
[M+CH3COO]-	804.575981	290.1
[M+Na-2H]-	766.536796	265.3
[M]+	745.56158142	284.6
[M]-	745.56267858	284.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.569406

287.2

[M+Na]+

768.551348

289.8

[M-H]-

744.554854

278.0

[M+NH4]+

763.595953

292.6

[M+K]+

784.525288

292.2

[M+H-H2O]+

728.559390

277.4

[M+HCOO]-

790.560331

287.3

[M+CH3COO]-

804.575981

290.1

[M+Na-2H]-

766.536796

265.3

[M]+

745.56158142

284.6

[M]-

745.56267858

284.6

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

Pe-nme(20:1(11z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe