PubChemLite - Pa(18:3(6z,9z,12z)/18:0) (C39H71O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,37H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3,(H2,42,43,44)/b13-11-,19-17-,25-23-/t37-/m1/s1

InChIKey

GHGLALAOUVMIGG-VWDIIEQPSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate

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]+	699.49593	269.8
[M+Na]+	721.47787	271.5
[M+NH4]+	716.52247	273.6
[M+K]+	737.45181	271.9
[M-H]-	697.48137	259.5
[M+Na-2H]-	719.46332	269.5
[M]+	698.48810	267.9
[M]-	698.48920	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.49593

269.8

[M+Na]+

721.47787

271.5

[M+NH4]+

716.52247

273.6

[M+K]+

737.45181

271.9

[M-H]-

697.48137

259.5

[M+Na-2H]-

719.46332

269.5

[M]+

698.48810

267.9

[M]-

698.48920

267.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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