PubChemLite - Pe-nme2(20:1(11z)/15:0) (C42H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3)4)51-42(45)35-33-31-29-27-24-18-16-14-12-10-8-6-2/h19-20,40H,5-18,21-39H2,1-4H3,(H,46,47)/b20-19-

InChIKey

BDPZYQGTNMJIRF-VXPUYCOJSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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]+	760.58508	292.0
[M+Na]+	782.56702	296.0
[M-H]-	758.57052	284.4
[M+NH4]+	777.61162	301.3
[M+K]+	798.54096	299.2
[M+H-H2O]+	742.57506	283.9
[M+HCOO]-	804.57600	291.0
[M+CH3COO]-	818.59165	295.5
[M+Na-2H]-	780.55247	271.0
[M]+	759.57725	291.1
[M]-	759.57835	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.58508

292.0

[M+Na]+

782.56702

296.0

[M-H]-

758.57052

284.4

[M+NH4]+

777.61162

301.3

[M+K]+

798.54096

299.2

[M+H-H2O]+

742.57506

283.9

[M+HCOO]-

804.57600

291.0

[M+CH3COO]-

818.59165

295.5

[M+Na-2H]-

780.55247

271.0

[M]+

759.57725

291.1

[M]-

759.57835

291.1

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

Pe-nme2(20:1(11z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe