CID 9543520

204858-53-7

Structural Information

Molecular Formula
C25H49O19P3
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKey
XLNCEHRXXWQMPK-MJUMVPIBSA-N
Compound name
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

746.20807 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.21535 229.6
[M+Na]+ 769.19729 231.8
[M-H]- 745.20079 230.8
[M+NH4]+ 764.24189 286.2
[M+K]+ 785.17123 222.1
[M+H-H2O]+ 729.20533 215.4
[M+HCOO]- 791.20627 286.2
[M+CH3COO]- 805.22192 270.4
[M+Na-2H]- 767.18274 246.2
[M]+ 746.20752 218.3
[M]- 746.20862 218.3
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

patents stripe