CID 4369446

1,6-di-o-phosphono-d-mannitol

Structural Information

Molecular Formula
C6H16O12P2
SMILES
C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
InChIKey
WOYYTQHMNDWRCW-KVTDHHQDSA-N
Compound name
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

342.0117 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.01898 172.2
[M+Na]+ 365.00092 168.8
[M-H]- 341.00442 174.3
[M+NH4]+ 360.04552 168.8
[M+K]+ 380.97486 160.1
[M+H-H2O]+ 325.00896 151.5
[M+HCOO]- 387.00990 173.3
[M+CH3COO]- 401.02555 192.8
[M+Na-2H]- 362.98637 156.7
[M]+ 342.01115 165.0
[M]- 342.01225 165.0
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