CID 53361772

3''-deamino-3''-hydroxykanamycin x(2+)

Structural Information

Molecular Formula
C18H34N2O13
SMILES
C1[C@H]([C@@H](C([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N
InChI
InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18-/m1/s1
InChIKey
LSQKHXZMWRRDRU-OHBGLIMYSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(1S,3R,4S,6R)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.2061 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21338 211.0
[M+Na]+ 509.19532 210.6
[M+NH4]+ 504.23992 210.4
[M+K]+ 525.16926 213.9
[M-H]- 485.19882 202.6
[M+Na-2H]- 507.18077 227.4
[M]+ 486.20555 208.1
[M]- 486.20665 208.1
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

No patent data available for this compound.