CID 164245

Calystegine b1

Structural Information

Molecular Formula
C7H13NO4
SMILES
C1[C@H]2[C@@H](C[C@](N2)([C@H]([C@@H]1O)O)O)O
InChI
InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
InChIKey
BQFFLYRIKODYEN-CXNFULCWSA-N
Compound name
(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

60
Patents

175.08446 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 137.1
[M+Na]+ 198.073678 144.4
[M-H]- 174.077184 132.3
[M+NH4]+ 193.118283 158.3
[M+K]+ 214.047618 140.8
[M+H-H2O]+ 158.081720 134.1
[M+HCOO]- 220.082661 148.7
[M+CH3COO]- 234.098311 167.4
[M+Na-2H]- 196.059126 141.2
[M]+ 175.08391142 130.9
[M]- 175.08500858 130.9
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.