CID 10081256

Calystegine c1

Structural Information

Molecular Formula
C7H13NO5
SMILES
C1[C@H]([C@@H]2[C@@H]([C@H]([C@@H]([C@]1(N2)O)O)O)O)O
InChI
InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKey
GGOJRYWHKVYFQK-XQCVOTFFSA-N
Compound name
(1R,2S,3R,4S,5R,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

78
Patents

191.07938 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.086656 140.1
[M+Na]+ 214.068598 147.7
[M-H]- 190.072104 134.1
[M+NH4]+ 209.113203 160.0
[M+K]+ 230.042538 143.9
[M+H-H2O]+ 174.076640 137.5
[M+HCOO]- 236.077581 150.2
[M+CH3COO]- 250.093231 169.1
[M+Na-2H]- 212.054046 143.3
[M]+ 191.07883142 134.0
[M]- 191.07992858 134.0
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