PubChemLite - Pa(20:4(5z,8z,11z,14z)/18:3(6z,9z,12z)) (C41H67O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H67O8P/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/h11-14,17-19,21-23,26-29,39H,3-10,15-16,20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m1/s1

InChIKey

RNHCEAMJGSBONI-MNBHVDADSA-N

Compound name

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	719.46462	267.8
[M+Na]+	741.44656	272.2
[M-H]-	717.45006	261.1
[M+NH4]+	736.49116	274.0
[M+K]+	757.42050	272.8
[M+H-H2O]+	701.45460	258.3
[M+HCOO]-	763.45554	273.5
[M+CH3COO]-	777.47119	275.4
[M+Na-2H]-	739.43201	248.9
[M]+	718.45679	265.2
[M]-	718.45789	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.46462

267.8

[M+Na]+

741.44656

272.2

[M-H]-

717.45006

261.1

[M+NH4]+

736.49116

274.0

[M+K]+

757.42050

272.8

[M+H-H2O]+

701.45460

258.3

[M+HCOO]-

763.45554

273.5

[M+CH3COO]-

777.47119

275.4

[M+Na-2H]-

739.43201

248.9

[M]+

718.45679

265.2

[M]-

718.45789

265.2

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

Pa(20:4(5z,8z,11z,14z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe