CID 134812494

Phooa-pa

Structural Information

Molecular Formula
C27H49O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(/C=C/C=O)O
InChI
InChI=1S/C27H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t24?,25-/m1/s1
InChIKey
CBAXRHWCQNAQGB-IQBDFAPESA-N
Compound name
[(2R)-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.30634 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.31362 235.4
[M+Na]+ 587.29556 237.5
[M-H]- 563.29906 232.0
[M+NH4]+ 582.34016 240.8
[M+K]+ 603.26950 235.1
[M+H-H2O]+ 547.30360 226.6
[M+HCOO]- 609.30454 238.0
[M+CH3COO]- 623.32019 246.0
[M+Na-2H]- 585.28101 218.7
[M]+ 564.30579 233.0
[M]- 564.30689 233.0
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.