CID 439440

Scyllo-inosamine

Structural Information

Molecular Formula
C6H13NO5
SMILES
[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O
InChI
InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1?,2-,3+,4+,5-,6?
InChIKey
JXAOTICXQLILTC-UYSNGIAKSA-N
Compound name
(1S,2R,4S,5R)-6-aminocyclohexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

179.07938 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.08666 136.7
[M+Na]+ 202.06860 143.5
[M-H]- 178.07210 133.6
[M+NH4]+ 197.11320 153.3
[M+K]+ 218.04254 141.0
[M+H-H2O]+ 162.07664 132.5
[M+HCOO]- 224.07758 151.4
[M+CH3COO]- 238.09323 173.1
[M+Na-2H]- 200.05405 136.7
[M]+ 179.07883 129.3
[M]- 179.07993 129.3
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