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

literature stripe

Patent stripe

patents stripe