CID 52927331

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

Structural Information

Molecular Formula
C46H93O9P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H93O9P/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/h44-45,47-48H,3-43H2,1-2H3,(H,50,51)/t44-,45+/m0/s1
InChIKey
PGNQKVXGUUIKQE-YWPUXERESA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.6557 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.66298 301.8
[M+Na]+ 843.64492 298.8
[M-H]- 819.64842 286.6
[M+NH4]+ 838.68952 303.6
[M+K]+ 859.61886 305.2
[M+H-H2O]+ 803.65296 290.2
[M+HCOO]- 865.65390 296.9
[M+CH3COO]- 879.66955 297.4
[M+Na-2H]- 841.63037 275.6
[M]+ 820.65515 300.6
[M]- 820.65625 300.6
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.