PubChemLite - Pa(18:4(6z,9z,12z,15z)/22:2(13z,16z)) (C43H73O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,27,29,41H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t41-/m1/s1

InChIKey

ATCLUEPEJCGHAJ-XZWWLZSZSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	749.51161	275.9
[M+Na]+	771.49355	279.3
[M-H]-	747.49705	267.5
[M+NH4]+	766.53815	281.6
[M+K]+	787.46749	281.2
[M+H-H2O]+	731.50159	266.1
[M+HCOO]-	793.50253	279.9
[M+CH3COO]-	807.51818	282.0
[M+Na-2H]-	769.47900	255.6
[M]+	748.50378	273.5
[M]-	748.50488	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.51161

275.9

[M+Na]+

771.49355

279.3

[M-H]-

747.49705

267.5

[M+NH4]+

766.53815

281.6

[M+K]+

787.46749

281.2

[M+H-H2O]+

731.50159

266.1

[M+HCOO]-

793.50253

279.9

[M+CH3COO]-

807.51818

282.0

[M+Na-2H]-

769.47900

255.6

[M]+

748.50378

273.5

[M]-

748.50488

273.5

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

Pa(18:4(6z,9z,12z,15z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe