PubChemLite - Pa(18:4(6z,9z,12z,15z)/20:2(11z,14z)) (C41H69O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C41H69O8P/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/h6,8,11-14,17-19,21,25,27,39H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m1/s1

InChIKey

UWYUAGTZXZYKAQ-NEQUQPNKSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z)-icosa-11,14-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]+	721.48028	269.5
[M+Na]+	743.46222	273.3
[M-H]-	719.46572	261.9
[M+NH4]+	738.50682	275.2
[M+K]+	759.43616	274.3
[M+H-H2O]+	703.47026	259.9
[M+HCOO]-	765.47120	274.3
[M+CH3COO]-	779.48685	276.6
[M+Na-2H]-	741.44767	250.1
[M]+	720.47245	267.0
[M]-	720.47355	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.48028

269.5

[M+Na]+

743.46222

273.3

[M-H]-

719.46572

261.9

[M+NH4]+

738.50682

275.2

[M+K]+

759.43616

274.3

[M+H-H2O]+

703.47026

259.9

[M+HCOO]-

765.47120

274.3

[M+CH3COO]-

779.48685

276.6

[M+Na-2H]-

741.44767

250.1

[M]+

720.47245

267.0

[M]-

720.47355

267.0

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)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe