CID 3050048

3',4'-dideoxykanamycin c hemihydrate

Structural Information

Molecular Formula
C18H36N4O9
SMILES
C1C(COC(C1N)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)CO
InChI
InChI=1S/C18H36N4O9/c19-7-2-8(20)16(31-18-13(26)11(22)12(25)10(4-24)29-18)14(27)15(7)30-17-9(21)1-6(3-23)5-28-17/h6-18,23-27H,1-5,19-22H2
InChIKey
LXQWENIGEFXSFN-UHFFFAOYSA-N
Compound name
4-amino-2-[4,6-diamino-3-[3-amino-5-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.24823 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.25551 207.2
[M+Na]+ 475.23745 207.5
[M+NH4]+ 470.28205 207.6
[M+K]+ 491.21139 213.7
[M-H]- 451.24095 210.4
[M+Na-2H]- 473.22290 227.9
[M]+ 452.24768 206.8
[M]- 452.24878 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.