PubChemLite - Pe(o-20:0/17:0) (C42H86NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41H,3-40,43H2,1-2H3,(H,45,46)/t41-/m1/s1

InChIKey

WMJCFHRUTLQKLD-VQJSHJPSSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate

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]+	748.62148	287.1
[M+Na]+	770.60342	288.2
[M-H]-	746.60692	273.2
[M+NH4]+	765.64802	288.4
[M+K]+	786.57736	291.2
[M+H-H2O]+	730.61146	275.9
[M+HCOO]-	792.61240	286.9
[M+CH3COO]-	806.62805	292.5
[M+Na-2H]-	768.58887	263.6
[M]+	747.61365	283.1
[M]-	747.61475	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.62148

287.1

[M+Na]+

770.60342

288.2

[M-H]-

746.60692

273.2

[M+NH4]+

765.64802

288.4

[M+K]+

786.57736

291.2

[M+H-H2O]+

730.61146

275.9

[M+HCOO]-

792.61240

286.9

[M+CH3COO]-

806.62805

292.5

[M+Na-2H]-

768.58887

263.6

[M]+

747.61365

283.1

[M]-

747.61475

283.1

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

Pe(o-20:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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