CID 52927392

Pg(p-18:0/22:0)

Structural Information

Molecular Formula
C46H91O9P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H91O9P/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/h37,39,44-45,47-48H,3-36,38,40-43H2,1-2H3,(H,50,51)/b39-37-/t44-,45+/m0/s1
InChIKey
SMKCZMXINAWYSW-QQUPLLMQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.6401 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.64738 299.4
[M+Na]+ 841.62932 297.0
[M-H]- 817.63282 285.0
[M+NH4]+ 836.67392 301.5
[M+K]+ 857.60326 302.9
[M+H-H2O]+ 801.63736 287.8
[M+HCOO]- 863.63830 295.3
[M+CH3COO]- 877.65395 296.3
[M+Na-2H]- 839.61477 273.7
[M]+ 818.63955 298.0
[M]- 818.64065 298.0
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.