CID 127490

Deoxyvalidamine

Structural Information

Molecular Formula
C7H15NO3
SMILES
C1[C@@H]([C@H](C[C@H]([C@H]1N)O)O)CO
InChI
InChI=1S/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6+,7-/m1/s1
InChIKey
FFRMLFVGYPMNPT-JRTVQGFMSA-N
Compound name
(1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

161.1052 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.112476 134.9
[M+Na]+ 184.094418 140.6
[M-H]- 160.097924 133.9
[M+NH4]+ 179.139023 153.4
[M+K]+ 200.068358 138.3
[M+H-H2O]+ 144.102460 130.2
[M+HCOO]- 206.103401 152.1
[M+CH3COO]- 220.119051 173.0
[M+Na-2H]- 182.079866 136.8
[M]+ 161.10465142 127.9
[M]- 161.10574858 127.9
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