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]+ 194.102296 140.5
[M+Na]+ 216.084238 147.0
[M-H]- 192.087744 137.2
[M+NH4]+ 211.128843 158.4
[M+K]+ 232.058178 144.5
[M+H-H2O]+ 176.092280 137.2
[M+HCOO]- 238.093221 154.9
[M+CH3COO]- 252.108871 174.3
[M+Na-2H]- 214.069686 142.2
[M]+ 193.09447142 133.6
[M]- 193.09556858 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

literature stripe

Patent stripe

patents stripe