CID 52926485

Pg(16:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H71O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=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/C42H71O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,39-40,43-44H,3-4,6,8-10,12,15,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1
InChIKey
BUFDCOQRWVWTCJ-XDVAZKBQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-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

0
Patents

766.4785 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.48578 278.4
[M+Na]+ 789.46772 280.4
[M-H]- 765.47122 272.7
[M+NH4]+ 784.51232 284.9
[M+K]+ 805.44166 282.2
[M+H-H2O]+ 749.47576 268.3
[M+HCOO]- 811.47670 278.5
[M+CH3COO]- 825.49235 281.3
[M+Na-2H]- 787.45317 257.6
[M]+ 766.47795 276.4
[M]- 766.47905 276.4
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

No patent data available for this compound.