PubChemLite - Schembl12162501 (C39H80N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1

InChIKey

RWKUXQNLWDTSLO-GWQJGLRPSA-O

Compound name

2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	704.58268	278.7
[M+Na]+	726.56462	281.3
[M-H]-	702.56812	273.1
[M+NH4]+	721.60922	281.8
[M+K]+	742.53856	282.4
[M+H-H2O]+	686.57266	261.4
[M+HCOO]-	748.57360	280.7
[M+CH3COO]-	762.58925	280.5
[M+Na-2H]-	724.55007	257.6
[M]+	703.57485	272.3
[M]-	703.57595	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.58268

278.7

[M+Na]+

726.56462

281.3

[M-H]-

702.56812

273.1

[M+NH4]+

721.60922

281.8

[M+K]+

742.53856

282.4

[M+H-H2O]+

686.57266

261.4

[M+HCOO]-

748.57360

280.7

[M+CH3COO]-

762.58925

280.5

[M+Na-2H]-

724.55007

257.6

[M]+

703.57485

272.3

[M]-

703.57595

272.3

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

Schembl12162501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe