CID 52926352

Pg(13:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C39H67O10P
SMILES
CCCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,24,26-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m0/s1
InChIKey
IRKCQDBZUYZTFC-QCNWHNERSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

726.4472 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.45448 270.6
[M+Na]+ 749.43642 272.5
[M-H]- 725.43992 265.2
[M+NH4]+ 744.48102 276.8
[M+K]+ 765.41036 273.5
[M+H-H2O]+ 709.44446 260.7
[M+HCOO]- 771.44540 271.0
[M+CH3COO]- 785.46105 274.5
[M+Na-2H]- 747.42187 250.4
[M]+ 726.44665 268.4
[M]- 726.44775 268.4
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

patents stripe