Pa(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z)) (C45H67O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1

InChIKey

QBIOFUQCWQRPBK-VPKAUXFLSA-N

Compound name

[(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	767.464616	274.8
[M+Na]+	789.446558	280.9
[M-H]-	765.450064	269.9
[M+NH4]+	784.491163	282.2
[M+K]+	805.420498	281.2
[M+H-H2O]+	749.454600	265.1
[M+HCOO]-	811.455541	282.3
[M+CH3COO]-	825.471191	281.4
[M+Na-2H]-	787.432006	256.2
[M]+	766.45679142	271.7
[M]-	766.45788858	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.464616

274.8

[M+Na]+

789.446558

280.9

[M-H]-

765.450064

269.9

[M+NH4]+

784.491163

282.2

[M+K]+

805.420498

281.2

[M+H-H2O]+

749.454600

265.1

[M+HCOO]-

811.455541

282.3

[M+CH3COO]-

825.471191

281.4

[M+Na-2H]-

787.432006

256.2

[M]+

766.45679142

271.7

[M]-

766.45788858

271.7

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

Pa(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe