PubChemLite - Pe(p-18:0/24:1(15z)) (C47H92NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C47H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h17,19,39,42,46H,3-16,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b19-17-,42-39-/t46-/m1/s1

InChIKey

VDOJHBVPBYNDPO-ROGYXVMDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-tetracos-15-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]+	814.66841	298.1
[M+Na]+	836.65035	301.0
[M+NH4]+	831.69495	301.4
[M+K]+	852.62429	302.3
[M-H]-	812.65385	284.2
[M+Na-2H]-	834.63580	295.0
[M]+	813.66058	295.6
[M]-	813.66168	295.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

814.66841

298.1

[M+Na]+

836.65035

301.0

[M+NH4]+

831.69495

301.4

[M+K]+

852.62429

302.3

[M-H]-

812.65385

284.2

[M+Na-2H]-

834.63580

295.0

[M]+

813.66058

295.6

[M]-

813.66168

295.6

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

Pe(p-18:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe