CID 52926919

Pg(20:5(5z,8z,11z,14z,17z)/16:0)

Structural Information

Molecular Formula
C42H73O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H73O10P/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/h5,7,11,13,17-18,20,22,25,27,39-40,43-44H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,22-20-,27-25-/t39-,40+/m0/s1
InChIKey
NOGXUQOEUMYPEE-HDZLRNIASA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (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

768.49414 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.50142 280.2
[M+Na]+ 791.48336 281.6
[M-H]- 767.48686 273.7
[M+NH4]+ 786.52796 286.3
[M+K]+ 807.45730 283.9
[M+H-H2O]+ 751.49140 270.0
[M+HCOO]- 813.49234 279.5
[M+CH3COO]- 827.50799 282.5
[M+Na-2H]- 789.46881 258.9
[M]+ 768.49359 278.4
[M]- 768.49469 278.4
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.