CID 52927121

Pg(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H73O10P
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-,46+/m0/s1
InChIKey
YDODBXWAZBDOGC-RYBWPNLSSA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.49414 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.50142 289.2
[M+Na]+ 863.48336 293.2
[M-H]- 839.48686 285.4
[M+NH4]+ 858.52796 297.3
[M+K]+ 879.45730 295.1
[M+H-H2O]+ 823.49140 278.8
[M+HCOO]- 885.49234 291.2
[M+CH3COO]- 899.50799 291.4
[M+Na-2H]- 861.46881 268.5
[M]+ 840.49359 287.1
[M]- 840.49469 287.1
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.