PubChemLite - Pa(14:0/18:3(6z,9z,12z)) (C35H63O8P)

Structural Information

Molecular Formula

SMILES

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

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/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,22-20-/t33-/m1/s1

InChIKey

QLVWNWHVOOSSFP-IVFLSWOASA-N

Compound name

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-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]+	643.43338	255.1
[M+Na]+	665.41532	258.1
[M-H]-	641.41882	247.4
[M+NH4]+	660.45992	260.0
[M+K]+	681.38926	258.1
[M+H-H2O]+	625.42336	246.0
[M+HCOO]-	687.42430	259.8
[M+CH3COO]-	701.43995	264.0
[M+Na-2H]-	663.40077	236.7
[M]+	642.42555	252.8
[M]-	642.42665	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.43338

255.1

[M+Na]+

665.41532

258.1

[M-H]-

641.41882

247.4

[M+NH4]+

660.45992

260.0

[M+K]+

681.38926

258.1

[M+H-H2O]+

625.42336

246.0

[M+HCOO]-

687.42430

259.8

[M+CH3COO]-

701.43995

264.0

[M+Na-2H]-

663.40077

236.7

[M]+

642.42555

252.8

[M]-

642.42665

252.8

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

Pa(14:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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