CID 52927391

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

Structural Information

Molecular Formula
C45H89O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H89O9P/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/h36,38,43-44,46-47H,3-35,37,39-42H2,1-2H3,(H,49,50)/b38-36-/t43-,44+/m0/s1
InChIKey
OJBXKOYRNJKNBV-CIMZCTSZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.62445 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.63173 296.3
[M+Na]+ 827.61367 294.0
[M-H]- 803.61717 282.2
[M+NH4]+ 822.65827 298.3
[M+K]+ 843.58761 299.5
[M+H-H2O]+ 787.62171 284.8
[M+HCOO]- 849.62265 292.6
[M+CH3COO]- 863.63830 293.8
[M+Na-2H]- 825.59912 271.0
[M]+ 804.62390 294.7
[M]- 804.62500 294.7
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.