PubChemLite - Pa(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z)) (C41H65O8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,39H,3-4,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1

InChIKey

JRYUOXHVQSVURC-CBWGZERYSA-N

Compound name

[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	717.44898	266.3
[M+Na]+	739.43092	271.3
[M-H]-	715.43442	260.4
[M+NH4]+	734.47552	272.8
[M+K]+	755.40486	271.4
[M+H-H2O]+	699.43896	256.8
[M+HCOO]-	761.43990	272.9
[M+CH3COO]-	775.45555	274.1
[M+Na-2H]-	737.41637	247.9
[M]+	716.44115	263.4
[M]-	716.44225	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.44898

266.3

[M+Na]+

739.43092

271.3

[M-H]-

715.43442

260.4

[M+NH4]+

734.47552

272.8

[M+K]+

755.40486

271.4

[M+H-H2O]+

699.43896

256.8

[M+HCOO]-

761.43990

272.9

[M+CH3COO]-

775.45555

274.1

[M+Na-2H]-

737.41637

247.9

[M]+

716.44115

263.4

[M]-

716.44225

263.4

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

Pa(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe