PubChemLite - Pa(20:3(8z,11z,14z)/18:0) (C41H75O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,39H,3-10,12,14-16,18,20-21,24-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,23-22-/t39-/m1/s1

InChIKey

KSYORYYOOCVCDZ-XYEKXZBYSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	727.52724	275.0
[M+Na]+	749.50918	276.9
[M-H]-	725.51268	264.9
[M+NH4]+	744.55378	279.7
[M+K]+	765.48312	279.4
[M+H-H2O]+	709.51722	265.2
[M+HCOO]-	771.51816	277.3
[M+CH3COO]-	785.53381	280.3
[M+Na-2H]-	747.49463	254.0
[M]+	726.51941	273.1
[M]-	726.52051	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.52724

275.0

[M+Na]+

749.50918

276.9

[M-H]-

725.51268

264.9

[M+NH4]+

744.55378

279.7

[M+K]+

765.48312

279.4

[M+H-H2O]+

709.51722

265.2

[M+HCOO]-

771.51816

277.3

[M+CH3COO]-

785.53381

280.3

[M+Na-2H]-

747.49463

254.0

[M]+

726.51941

273.1

[M]-

726.52051

273.1

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

Pa(20:3(8z,11z,14z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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