CID 131822418

(2r)-3-(phosphonooxy)-1,2-propanediyl bis(22-methyltetracosanoate)

Structural Information

Molecular Formula
C53H105O8P
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C53H105O8P/c1-5-49(3)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-52(54)59-47-51(48-60-62(56,57)58)61-53(55)46-42-38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-44-50(4)6-2/h49-51H,5-48H2,1-4H3,(H2,56,57,58)/t49?,50?,51-/m1/s1
InChIKey
MXUGFAGOJSRFSU-WYVSOUDLSA-N
Compound name
[(2R)-2-(22-methyltetracosanoyloxy)-3-phosphonooxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

900.7547 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.76198 321.8
[M+Na]+ 923.74392 320.7
[M+NH4]+ 918.78852 326.9
[M+K]+ 939.71786 324.3
[M-H]- 899.74742 307.0
[M+Na-2H]- 921.72937 316.4
[M]+ 900.75415 318.9
[M]- 900.75525 318.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.