CID 52926860

Pg(20:3(8z,11z,14z)/16:0)

Structural Information

Molecular Formula
C42H77O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39-40,43-44H,3-10,12,14-16,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-/t39-,40+/m0/s1
InChIKey
JCHOAIKYBGMYIZ-WQQWEMLQSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.52545 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.53273 284.1
[M+Na]+ 795.51467 284.3
[M-H]- 771.51817 275.9
[M+NH4]+ 790.55927 289.6
[M+K]+ 811.48861 287.5
[M+H-H2O]+ 755.52271 273.8
[M+HCOO]- 817.52365 281.6
[M+CH3COO]- 831.53930 284.8
[M+Na-2H]- 793.50012 261.7
[M]+ 772.52490 282.7
[M]- 772.52600 282.7
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.