CID 52926845

Pg(20:2(11z,14z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C46H81O10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H81O10P/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/h11-14,17-20,24,26,43-44,47-48H,3-10,15-16,21-23,25,27-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,26-24-/t43-,44+/m0/s1
InChIKey
VXWFGYTWNIJSPE-SBKTUMGCSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

824.55676 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.56404 292.8
[M+Na]+ 847.54598 293.4
[M-H]- 823.54948 284.7
[M+NH4]+ 842.59058 298.8
[M+K]+ 863.51992 297.4
[M+H-H2O]+ 807.55402 282.2
[M+HCOO]- 869.55496 290.4
[M+CH3COO]- 883.57061 292.9
[M+Na-2H]- 845.53143 269.9
[M]+ 824.55621 291.5
[M]- 824.55731 291.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe