CID 72715981

(1r,2s,3s,4r,5r)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Structural Information

Molecular Formula
C12H23NO4
SMILES
C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
InChI
InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1
InChIKey
ODXSPHZWZNYGJU-KNZXXDILSA-N
Compound name
(1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1627 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 156.8
[M+Na]+ 268.15192 159.7
[M-H]- 244.15542 157.3
[M+NH4]+ 263.19652 172.9
[M+K]+ 284.12586 156.2
[M+H-H2O]+ 228.15996 151.3
[M+HCOO]- 290.16090 170.9
[M+CH3COO]- 304.17655 186.5
[M+Na-2H]- 266.13737 154.7
[M]+ 245.16215 148.0
[M]- 245.16325 148.0
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

No patent data available for this compound.