CID 52927032

Pg(22:2(13z,16z)/18:0)

Structural Information

Molecular Formula
C46H87O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44,47-48H,3-10,12,14-16,18,20-42H2,1-2H3,(H,51,52)/b13-11-,19-17-/t43-,44+/m0/s1
InChIKey
QYSDDNGNDWINBR-SXPGKWTQSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.6037 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.61098 298.9
[M+Na]+ 853.59292 297.7
[M-H]- 829.59642 288.3
[M+NH4]+ 848.63752 303.9
[M+K]+ 869.56686 303.0
[M+H-H2O]+ 813.60096 288.1
[M+HCOO]- 875.60190 293.9
[M+CH3COO]- 889.61755 296.2
[M+Na-2H]- 851.57837 274.4
[M]+ 830.60315 298.2
[M]- 830.60425 298.2
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.