CID 194428

2-deoxy-scyllo-inosamine(1+)

Structural Information

Molecular Formula
C6H13NO4
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N
InChI
InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1
InChIKey
QXQNRSUOYNMXDL-KGJVWPDLSA-N
Compound name
(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

15
Patents

163.08446 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.09174 133.6
[M+Na]+ 186.07368 140.1
[M-H]- 162.07718 131.7
[M+NH4]+ 181.11828 151.5
[M+K]+ 202.04762 137.8
[M+H-H2O]+ 146.08172 129.3
[M+HCOO]- 208.08266 149.8
[M+CH3COO]- 222.09831 171.4
[M+Na-2H]- 184.05913 134.8
[M]+ 163.08391 126.2
[M]- 163.08501 126.2
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