PubChemLite - Pe-nme(14:1(9z)/22:0) (C42H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C42H82NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43-3)38-48-41(44)34-32-30-28-26-24-15-13-11-9-7-5-2/h11,13,40,43H,4-10,12,14-39H2,1-3H3,(H,46,47)/b13-11-

InChIKey

QWQXTXXNWKMKQK-QBFSEMIESA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate

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	290.4
[M+Na]+	782.56702	292.9
[M-H]-	758.57052	280.8
[M+NH4]+	777.61162	295.8
[M+K]+	798.54096	295.6
[M+H-H2O]+	742.57506	280.5
[M+HCOO]-	804.57600	290.1
[M+CH3COO]-	818.59165	292.7
[M+Na-2H]-	780.55247	268.1
[M]+	759.57725	287.9
[M]-	759.57835	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.58508

290.4

[M+Na]+

782.56702

292.9

[M-H]-

758.57052

280.8

[M+NH4]+

777.61162

295.8

[M+K]+

798.54096

295.6

[M+H-H2O]+

742.57506

280.5

[M+HCOO]-

804.57600

290.1

[M+CH3COO]-

818.59165

292.7

[M+Na-2H]-

780.55247

268.1

[M]+

759.57725

287.9

[M]-

759.57835

287.9

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

Pe-nme(14:1(9z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe