CID 134812354

[(2r)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(e)-5-hydroxy-8-oxooct-6-enoyl]oxypropyl] hexadecanoate

Structural Information

Molecular Formula
C29H54NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(/C=C/C=O)O
InChI
InChI=1S/C29H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,26-27,32H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/b18-16+/t26?,27-/m1/s1
InChIKey
UUWGXMBMKVCUIX-OMCPJLQVSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.3485 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.35578 244.6
[M+Na]+ 630.33772 248.2
[M-H]- 606.34122 242.5
[M+NH4]+ 625.38232 250.2
[M+K]+ 646.31166 245.3
[M+H-H2O]+ 590.34576 235.3
[M+HCOO]- 652.34670 245.3
[M+CH3COO]- 666.36235 258.7
[M+Na-2H]- 628.32317 227.3
[M]+ 607.34795 240.3
[M]- 607.34905 240.3
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.