CID 10033264

162792-27-0

Structural Information

Molecular Formula
C41H79O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(44)50-32-34(33-51-54(48,49)53-41-36(43)31-35(42)39(46)40(41)47)52-38(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39-43,46-47H,3-33H2,1-2H3,(H,48,49)/t34-,35-,36-,39+,40-,41-/m1/s1
InChIKey
MXRDZJLBXRKWMB-OKGDPACQSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.53094 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.53822 288.8
[M+Na]+ 817.52016 284.6
[M-H]- 793.52366 280.2
[M+NH4]+ 812.56476 289.3
[M+K]+ 833.49410 287.1
[M+H-H2O]+ 777.52820 276.3
[M+HCOO]- 839.52914 289.3
[M+CH3COO]- 853.54479 288.7
[M+Na-2H]- 815.50561 262.9
[M]+ 794.53039 285.6
[M]- 794.53149 285.6
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.