CID 174312

Valiolamine

Structural Information

Molecular Formula
C7H15NO5
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
InChI
InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
InChIKey
VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Compound name
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

373
Patents

193.09502 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.10230 140.5
[M+Na]+ 216.08424 147.0
[M-H]- 192.08774 137.2
[M+NH4]+ 211.12884 158.4
[M+K]+ 232.05818 144.5
[M+H-H2O]+ 176.09228 137.2
[M+HCOO]- 238.09322 154.9
[M+CH3COO]- 252.10887 174.3
[M+Na-2H]- 214.06969 142.2
[M]+ 193.09447 133.6
[M]- 193.09557 133.6
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.