Pe-nme2(16:1(9z)/18:1(11z)) (C41H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C41H78NO8P/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/h15-18,39H,5-14,19-38H2,1-4H3,(H,45,46)/b17-15-,18-16-

InChIKey

ZIKVJOBTDRKXOU-IQRFGFHNSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-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]+	744.553776	286.8
[M+Na]+	766.535718	291.6
[M-H]-	742.539224	280.4
[M+NH4]+	761.580323	296.5
[M+K]+	782.509658	293.9
[M+H-H2O]+	726.543760	278.9
[M+HCOO]-	788.544701	287.0
[M+CH3COO]-	802.560351	291.6
[M+Na-2H]-	764.521166	266.7
[M]+	743.54595142	285.6
[M]-	743.54704858	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.553776

286.8

[M+Na]+

766.535718

291.6

[M-H]-

742.539224

280.4

[M+NH4]+

761.580323

296.5

[M+K]+

782.509658

293.9

[M+H-H2O]+

726.543760

278.9

[M+HCOO]-

788.544701

287.0

[M+CH3COO]-

802.560351

291.6

[M+Na-2H]-

764.521166

266.7

[M]+

743.54595142

285.6

[M]-

743.54704858

285.6

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

Pe-nme2(16:1(9z)/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe