PubChemLite - Pa(20:4(5z,8z,11z,14z)/20:5(5z,8z,11z,14z,17z)) (C43H67O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,41H,3-5,7,9-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1

InChIKey

UPUYOXNICPQLOH-SEPYPVLFSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	743.46462	271.2
[M+Na]+	765.44656	276.5
[M-H]-	741.45006	265.4
[M+NH4]+	760.49116	278.0
[M+K]+	781.42050	276.9
[M+H-H2O]+	725.45460	261.6
[M+HCOO]-	787.45554	277.8
[M+CH3COO]-	801.47119	278.4
[M+Na-2H]-	763.43201	252.4
[M]+	742.45679	268.3
[M]-	742.45789	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.46462

271.2

[M+Na]+

765.44656

276.5

[M-H]-

741.45006

265.4

[M+NH4]+

760.49116

278.0

[M+K]+

781.42050

276.9

[M+H-H2O]+

725.45460

261.6

[M+HCOO]-

787.45554

277.8

[M+CH3COO]-

801.47119

278.4

[M+Na-2H]-

763.43201

252.4

[M]+

742.45679

268.3

[M]-

742.45789

268.3

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)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe