CID 52926327

Pg(12:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C38H67O10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C38H67O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,35-36,39-40H,3-10,12,14,17,20-21,23,25-34H2,1-2H3,(H,43,44)/b13-11-,16-15-,19-18-,24-22-/t35-,36+/m0/s1
InChIKey
QGQOWOOBLHPICM-CBMUWKBTSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.4472 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.45448 269.2
[M+Na]+ 737.43642 270.7
[M-H]- 713.43992 263.4
[M+NH4]+ 732.48102 275.1
[M+K]+ 753.41036 271.8
[M+H-H2O]+ 697.44446 259.4
[M+HCOO]- 759.44540 269.2
[M+CH3COO]- 773.46105 273.0
[M+Na-2H]- 735.42187 248.9
[M]+ 714.44665 267.2
[M]- 714.44775 267.2
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.