PubChemLite - Pe-nme2(18:1(11z)/15:0) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3)4)49-40(43)33-31-29-27-25-22-18-16-14-12-10-8-6-2/h15,17,38H,5-14,16,18-37H2,1-4H3,(H,44,45)/b17-15-

InChIKey

PQBUSJBULWZRPV-ICFOKQHNSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (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]+	732.55378	285.5
[M+Na]+	754.53572	289.9
[M-H]-	730.53922	278.7
[M+NH4]+	749.58032	294.9
[M+K]+	770.50966	292.3
[M+H-H2O]+	714.54376	277.6
[M+HCOO]-	776.54470	285.3
[M+CH3COO]-	790.56035	290.2
[M+Na-2H]-	752.52117	265.3
[M]+	731.54595	284.4
[M]-	731.54705	284.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.55378

285.5

[M+Na]+

754.53572

289.9

[M-H]-

730.53922

278.7

[M+NH4]+

749.58032

294.9

[M+K]+

770.50966

292.3

[M+H-H2O]+

714.54376

277.6

[M+HCOO]-

776.54470

285.3

[M+CH3COO]-

790.56035

290.2

[M+Na-2H]-

752.52117

265.3

[M]+

731.54595

284.4

[M]-

731.54705

284.4

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

Pe-nme2(18:1(11z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe