CID 52927285

Pg(o-18:0/21:0)

Structural Information

Molecular Formula
C45H91O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-45(48)54-44(42-53-55(49,50)52-40-43(47)39-46)41-51-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h43-44,46-47H,3-42H2,1-2H3,(H,49,50)/t43-,44+/m0/s1
InChIKey
VXTCOWXCSQNRKM-JCGOJSMZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.6401 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.64738 298.7
[M+Na]+ 829.62932 295.9
[M-H]- 805.63282 283.8
[M+NH4]+ 824.67392 300.5
[M+K]+ 845.60326 301.8
[M+H-H2O]+ 789.63736 287.1
[M+HCOO]- 851.63830 294.1
[M+CH3COO]- 865.65395 294.9
[M+Na-2H]- 827.61477 272.9
[M]+ 806.63955 297.3
[M]- 806.64065 297.3
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.