Pe-nme(16:0/18:1(9z)) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,38,41H,4-17,20-37H2,1-3H3,(H,44,45)/b19-18-/t38-/m1/s1

InChIKey

YAOJJIUXLIFZQN-YWTUKGCKSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-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]+	732.553776	284.0
[M+Na]+	754.535718	286.8
[M-H]-	730.539224	275.1
[M+NH4]+	749.580323	289.4
[M+K]+	770.509658	288.7
[M+H-H2O]+	714.543760	274.2
[M+HCOO]-	776.544701	284.5
[M+CH3COO]-	790.560351	287.5
[M+Na-2H]-	752.521166	262.4
[M]+	731.54595142	281.3
[M]-	731.54704858	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.553776

284.0

[M+Na]+

754.535718

286.8

[M-H]-

730.539224

275.1

[M+NH4]+

749.580323

289.4

[M+K]+

770.509658

288.7

[M+H-H2O]+

714.543760

274.2

[M+HCOO]-

776.544701

284.5

[M+CH3COO]-

790.560351

287.5

[M+Na-2H]-

752.521166

262.4

[M]+

731.54595142

281.3

[M]-

731.54704858

281.3

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

Pe-nme(16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe