CID 124434

Calystegine b2

Structural Information

Molecular Formula
C7H13NO4
SMILES
C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
InChIKey
FXFBVZOJVHCEDO-IBISWUOJSA-N
Compound name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

245
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