CID 52926691

Pg(18:4(6z,9z,12z,15z)/13:0)

Structural Information

Molecular Formula
C37H65O10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C37H65O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34-35,38-39H,3-4,6,8-10,12,14-15,18,20,22-33H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-,21-19-/t34-,35+/m0/s1
InChIKey
BAERUCGYVNDRJW-AZKJPFAFSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.4315 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.43878 265.9
[M+Na]+ 723.42072 267.5
[M-H]- 699.42422 260.5
[M+NH4]+ 718.46532 271.8
[M+K]+ 739.39466 268.2
[M+H-H2O]+ 683.42876 256.2
[M+HCOO]- 745.42970 266.3
[M+CH3COO]- 759.44535 270.3
[M+Na-2H]- 721.40617 246.1
[M]+ 700.43095 263.8
[M]- 700.43205 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.