CID 52926936

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

Structural Information

Molecular Formula
C46H71O10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C46H71O10P/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/h5-8,11-14,17-20,23-26,29-32,43-44,47-48H,3-4,9-10,15-16,21-22,27-28,33-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m0/s1
InChIKey
RXVSKFCPZBGIDS-AVBADUNJSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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

814.4785 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.48578 284.5
[M+Na]+ 837.46772 288.3
[M-H]- 813.47122 280.6
[M+NH4]+ 832.51232 292.3
[M+K]+ 853.44166 289.8
[M+H-H2O]+ 797.47576 274.3
[M+HCOO]- 859.47670 286.5
[M+CH3COO]- 873.49235 287.3
[M+Na-2H]- 835.45317 264.1
[M]+ 814.47795 282.3
[M]- 814.47905 282.3
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.