PubChemLite - Pe-nme2(16:1(9z)/14:0) (C37H72NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H72NO8P/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3)4)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-2/h15,17,35H,5-14,16,18-34H2,1-4H3,(H,41,42)/b17-15-

InChIKey

SOTWPINCALTUTR-ICFOKQHNSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-hexadec-9-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]+	690.50688	275.6
[M+Na]+	712.48882	280.5
[M-H]-	688.49232	270.0
[M+NH4]+	707.53342	285.0
[M+K]+	728.46276	281.7
[M+H-H2O]+	672.49686	268.0
[M+HCOO]-	734.49780	276.6
[M+CH3COO]-	748.51345	282.2
[M+Na-2H]-	710.47427	256.7
[M]+	689.49905	274.3
[M]-	689.50015	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.50688

275.6

[M+Na]+

712.48882

280.5

[M-H]-

688.49232

270.0

[M+NH4]+

707.53342

285.0

[M+K]+

728.46276

281.7

[M+H-H2O]+

672.49686

268.0

[M+HCOO]-

734.49780

276.6

[M+CH3COO]-

748.51345

282.2

[M+Na-2H]-

710.47427

256.7

[M]+

689.49905

274.3

[M]-

689.50015

274.3

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)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe