CID 71301203

1-n-methyl-6'-deaminokanamycin

Structural Information

Molecular Formula
C19H37N3O12
SMILES
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[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)N)O)N
InChI
InChI=1S/C19H37N3O12/c1-22-6-2-5(20)16(33-18-12(27)9(21)10(25)7(3-23)31-18)15(30)17(6)34-19-14(29)13(28)11(26)8(4-24)32-19/h5-19,22-30H,2-4,20-21H2,1H3/t5-,6+,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-/m1/s1
InChIKey
WJEJVOYEUBLWHX-IZNBIVGASA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(methylamino)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

499.23773 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24501 214.3
[M+Na]+ 522.22695 214.3
[M-H]- 498.23045 205.7
[M+NH4]+ 517.27155 213.6
[M+K]+ 538.20089 217.3
[M+H-H2O]+ 482.23499 205.0
[M+HCOO]- 544.23593 215.9
[M+CH3COO]- 558.25158 220.5
[M+Na-2H]- 520.21240 243.3
[M]+ 499.23718 216.7
[M]- 499.23828 216.7
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

patents stripe