CID 52927421

Pg(p-20:0/21:0)

Structural Information

Molecular Formula
C47H93O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50)56-46(44-55-57(51,52)54-42-45(49)41-48)43-53-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,45-46,48-49H,3-37,39,41-44H2,1-2H3,(H,51,52)/b40-38-/t45-,46+/m0/s1
InChIKey
WZEVYDQTXBOPBK-XRPCHRBASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.6557 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.66298 302.5
[M+Na]+ 855.64492 299.9
[M-H]- 831.64842 287.7
[M+NH4]+ 850.68952 304.6
[M+K]+ 871.61886 306.3
[M+H-H2O]+ 815.65296 290.8
[M+HCOO]- 877.65390 298.1
[M+CH3COO]- 891.66955 298.9
[M+Na-2H]- 853.63037 276.5
[M]+ 832.65515 301.2
[M]- 832.65625 301.2
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.