CID 52927394

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

Structural Information

Molecular Formula
C46H87O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,39,44-45,47-48H,3-10,12,14-16,18,20-36,38,40-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,39-37-/t44-,45+/m0/s1
InChIKey
LTVMDBWQSREEPD-UXOKLVBLSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.60876 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.61604 294.8
[M+Na]+ 837.59798 293.6
[M-H]- 813.60148 282.0
[M+NH4]+ 832.64258 297.5
[M+K]+ 853.57192 298.6
[M+H-H2O]+ 797.60602 283.3
[M+HCOO]- 859.60696 292.4
[M+CH3COO]- 873.62261 294.1
[M+Na-2H]- 835.58343 270.2
[M]+ 814.60821 293.0
[M]- 814.60931 293.0
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.