PubChemLite - Pe(18:3(6z,9z,12z)/15:0) (C38H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,36H,3-10,12,14-16,19-20,23-35,39H2,1-2H3,(H,42,43)/b13-11-,18-17-,22-21-/t36-/m1/s1

InChIKey

FGSUWGIBFFVIBU-WXYHDSIISA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	700.49118	268.1
[M+Na]+	722.47312	272.4
[M-H]-	698.47662	261.3
[M+NH4]+	717.51772	273.2
[M+K]+	738.44706	272.2
[M+H-H2O]+	682.48116	258.3
[M+HCOO]-	744.48210	270.4
[M+CH3COO]-	758.49775	279.2
[M+Na-2H]-	720.45857	248.5
[M]+	699.48335	263.9
[M]-	699.48445	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.49118

268.1

[M+Na]+

722.47312

272.4

[M-H]-

698.47662

261.3

[M+NH4]+

717.51772

273.2

[M+K]+

738.44706

272.2

[M+H-H2O]+

682.48116

258.3

[M+HCOO]-

744.48210

270.4

[M+CH3COO]-

758.49775

279.2

[M+Na-2H]-

720.45857

248.5

[M]+

699.48335

263.9

[M]-

699.48445

263.9

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

Pe(18:3(6z,9z,12z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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