PubChemLite - Pe(p-20:0/21:0) (C46H92NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C46H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41,45H,3-37,39-40,42-44,47H2,1-2H3,(H,49,50)/b41-38-/t45-/m1/s1

InChIKey

DLHJJSHFSFAIEW-ZUELBQRLSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] henicosanoate

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]+	802.66841	297.3
[M+Na]+	824.65035	298.3
[M-H]-	800.65385	282.7
[M+NH4]+	819.69495	298.9
[M+K]+	840.62429	302.6
[M+H-H2O]+	784.65839	285.8
[M+HCOO]-	846.65933	296.5
[M+CH3COO]-	860.67498	301.8
[M+Na-2H]-	822.63580	272.8
[M]+	801.66058	293.5
[M]-	801.66168	293.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.66841

297.3

[M+Na]+

824.65035

298.3

[M-H]-

800.65385

282.7

[M+NH4]+

819.69495

298.9

[M+K]+

840.62429

302.6

[M+H-H2O]+

784.65839

285.8

[M+HCOO]-

846.65933

296.5

[M+CH3COO]-

860.67498

301.8

[M+Na-2H]-

822.63580

272.8

[M]+

801.66058

293.5

[M]-

801.66168

293.5

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

Pe(p-20:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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