Pg(a-13:0/18:2(9z,11z)) (C37H69O10P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C37H69O10P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-37(41)47-35(32-46-48(42,43)45-30-34(39)29-38)31-44-36(40)27-24-21-19-18-20-23-26-33(3)5-2/h10-13,33-35,38-39H,4-9,14-32H2,1-3H3,(H,42,43)/b11-10-,13-12-/t33?,34-,35+/m0/s1

InChIKey

LMKGFPWGPGBBHF-FVQFVYKESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-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]+	705.470076	269.6
[M+Na]+	727.452018	270.4
[M-H]-	703.455524	263.9
[M+NH4]+	722.496623	276.3
[M+K]+	743.425958	272.6
[M+H-H2O]+	687.460060	260.3
[M+HCOO]-	749.461001	265.7
[M+CH3COO]-	763.476651	273.4
[M+Na-2H]-	725.437466	249.3
[M]+	704.46225142	268.1
[M]-	704.46334858	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.470076

269.6

[M+Na]+

727.452018

270.4

[M-H]-

703.455524

263.9

[M+NH4]+

722.496623

276.3

[M+K]+

743.425958

272.6

[M+H-H2O]+

687.460060

260.3

[M+HCOO]-

749.461001

265.7

[M+CH3COO]-

763.476651

273.4

[M+Na-2H]-

725.437466

249.3

[M]+

704.46225142

268.1

[M]-

704.46334858

268.1

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

Pg(a-13:0/18:2(9z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe