PubChemLite - Pa(14:1(9z)/18:2(9z,12z)) (C35H63O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,33H,3-9,14-15,18-32H2,1-2H3,(H2,38,39,40)/b12-10-,13-11-,17-16-/t33-/m1/s1

InChIKey

IMNOYYRGXCPRHO-HKAMARRISA-N

Compound name

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (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]+	643.43338	256.1
[M+Na]+	665.41532	258.2
[M+NH4]+	660.45992	260.1
[M+K]+	681.38926	257.9
[M-H]-	641.41882	247.1
[M+Na-2H]-	663.40077	257.1
[M]+	642.42555	254.5
[M]-	642.42665	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.43338

256.1

[M+Na]+

665.41532

258.2

[M+NH4]+

660.45992

260.1

[M+K]+

681.38926

257.9

[M-H]-

641.41882

247.1

[M+Na-2H]-

663.40077

257.1

[M]+

642.42555

254.5

[M]-

642.42665

254.5

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

Pa(14:1(9z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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