PubChemLite - Pa(15:0/18:3(6z,9z,12z)) (C36H65O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34H,3-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-,23-21-/t34-/m1/s1

InChIKey

LTYYAYLMBQALJQ-RUJVDBHHSA-N

Compound name

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (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]+	657.44898	259.6
[M+Na]+	679.43092	261.5
[M+NH4]+	674.47552	263.5
[M+K]+	695.40486	261.4
[M-H]-	655.43442	250.2
[M+Na-2H]-	677.41637	260.2
[M]+	656.44115	257.9
[M]-	656.44225	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.44898

259.6

[M+Na]+

679.43092

261.5

[M+NH4]+

674.47552

263.5

[M+K]+

695.40486

261.4

[M-H]-

655.43442

250.2

[M+Na-2H]-

677.41637

260.2

[M]+

656.44115

257.9

[M]-

656.44225

257.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe