PubChemLite - Pa(18:4(6z,9z,12z,15z)/20:0) (C41H73O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C41H73O8P/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/h6,8,12,14,18,21,25,27,39H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/b8-6-,14-12-,21-18-,27-25-/t39-/m1/s1

InChIKey

AYNHDSWURDCMRT-APWHBQGGSA-N

Compound name

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

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]+	725.51161	273.1
[M+Na]+	747.49355	275.6
[M-H]-	723.49705	263.8
[M+NH4]+	742.53815	278.1
[M+K]+	763.46749	277.6
[M+H-H2O]+	707.50159	263.3
[M+HCOO]-	769.50253	276.2
[M+CH3COO]-	783.51818	279.1
[M+Na-2H]-	745.47900	252.6
[M]+	724.50378	270.9
[M]-	724.50488	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.51161

273.1

[M+Na]+

747.49355

275.6

[M-H]-

723.49705

263.8

[M+NH4]+

742.53815

278.1

[M+K]+

763.46749

277.6

[M+H-H2O]+

707.50159

263.3

[M+HCOO]-

769.50253

276.2

[M+CH3COO]-

783.51818

279.1

[M+Na-2H]-

745.47900

252.6

[M]+

724.50378

270.9

[M]-

724.50488

270.9

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)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe