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-[(1R,3S,4R,6S)-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 209.2
[M+Na]+ 509.19532 209.3
[M-H]- 485.19882 200.6
[M+NH4]+ 504.23992 208.4
[M+K]+ 525.16926 211.6
[M+H-H2O]+ 469.20336 200.3
[M+HCOO]- 531.20430 210.9
[M+CH3COO]- 545.21995 215.6
[M+Na-2H]- 507.18077 236.3
[M]+ 486.20555 209.3
[M]- 486.20665 209.3
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