CID 65762

Atrinositol

Structural Information

Molecular Formula
C6H15O15P3
SMILES
[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1?,2-,3+,4-,5-,6?/m1/s1
InChIKey
GKDKOMAJZATYAY-GCVPSNMTSA-N
Compound name
[(1R,2S,4R,5R)-2,3,4-trihydroxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

950
References

2904
Patents

419.96237 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.96965 176.1
[M+Na]+ 442.95159 177.0
[M+NH4]+ 437.99619 179.3
[M+K]+ 458.92553 171.9
[M-H]- 418.95509 178.0
[M+Na-2H]- 440.93704 181.5
[M]+ 419.96182 175.8
[M]- 419.96292 175.8
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