CID 134812495

Pkooa-pa

Structural Information

Molecular Formula
C27H47O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C27H47O10P/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/h16,18,21,25H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t25-/m1/s1
InChIKey
ILTIRVQFOVFJLY-QQDPUAARSA-N
Compound name
[(2R)-2-[(E)-5,8-dioxooct-6-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2907 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29798 235.1
[M+Na]+ 585.27992 238.8
[M-H]- 561.28342 232.9
[M+NH4]+ 580.32452 243.2
[M+K]+ 601.25386 235.9
[M+H-H2O]+ 545.28796 227.6
[M+HCOO]- 607.28890 240.1
[M+CH3COO]- 621.30455 247.4
[M+Na-2H]- 583.26537 219.6
[M]+ 562.29015 234.0
[M]- 562.29125 234.0
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.