PubChemLite - Pe(18:2(9z,12z)/16:0) (C39H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1

InChIKey

XEPGAKWBGZDKCZ-NHCUFCNUSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	716.52248	273.4
[M+Na]+	738.50442	276.9
[M-H]-	714.50792	265.3
[M+NH4]+	733.54902	278.1
[M+K]+	754.47836	277.6
[M+H-H2O]+	698.51246	263.4
[M+HCOO]-	760.51340	274.5
[M+CH3COO]-	774.52905	283.1
[M+Na-2H]-	736.48987	252.9
[M]+	715.51465	269.5
[M]-	715.51575	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.52248

273.4

[M+Na]+

738.50442

276.9

[M-H]-

714.50792

265.3

[M+NH4]+

733.54902

278.1

[M+K]+

754.47836

277.6

[M+H-H2O]+

698.51246

263.4

[M+HCOO]-

760.51340

274.5

[M+CH3COO]-

774.52905

283.1

[M+Na-2H]-

736.48987

252.9

[M]+

715.51465

269.5

[M]-

715.51575

269.5

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

Pe(18:2(9z,12z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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