CID 52926935

Pg(20:5(5z,8z,11z,14z,17z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C46H73O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,33-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m0/s1
InChIKey
RSZOJWKZSGJHLN-WWDLGWCZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-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

816.49414 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.50142 286.0
[M+Na]+ 839.48336 289.1
[M-H]- 815.48686 281.3
[M+NH4]+ 834.52796 293.4
[M+K]+ 855.45730 291.1
[M+H-H2O]+ 799.49140 275.7
[M+HCOO]- 861.49234 287.1
[M+CH3COO]- 875.50799 288.4
[M+Na-2H]- 837.46881 265.1
[M]+ 816.49359 284.0
[M]- 816.49469 284.0
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.