PubChemLite - Pa(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z)) (C43H69O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,31,33,41H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m1/s1

InChIKey

XISCQHXZTGMLHU-YPZVNGFVSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (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]+	745.48028	272.7
[M+Na]+	767.46222	277.3
[M-H]-	743.46572	266.0
[M+NH4]+	762.50682	279.1
[M+K]+	783.43616	278.2
[M+H-H2O]+	727.47026	263.0
[M+HCOO]-	789.47120	278.4
[M+CH3COO]-	803.48685	279.6
[M+Na-2H]-	765.44767	253.4
[M]+	744.47245	269.9
[M]-	744.47355	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.48028

272.7

[M+Na]+

767.46222

277.3

[M-H]-

743.46572

266.0

[M+NH4]+

762.50682

279.1

[M+K]+

783.43616

278.2

[M+H-H2O]+

727.47026

263.0

[M+HCOO]-

789.47120

278.4

[M+CH3COO]-

803.48685

279.6

[M+Na-2H]-

765.44767

253.4

[M]+

744.47245

269.9

[M]-

744.47355

269.9

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

Pa(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe