CID 172879975

4'-imp-kanamycin a

Structural Information

Molecular Formula
C28H47N8O18P
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N
InChI
InChI=1S/C28H47N8O18P/c29-2-9-23(54-55(46,47)48-4-11-15(39)18(42)26(49-11)36-6-35-13-24(36)33-5-34-25(13)45)17(41)19(43)28(50-9)53-22-8(31)1-7(30)21(20(22)44)52-27-16(40)12(32)14(38)10(3-37)51-27/h5-12,14-23,26-28,37-44H,1-4,29-32H2,(H,46,47)(H,33,34,45)/t7-,8+,9-,10-,11-,12+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,26-,27-,28-/m1/s1
InChIKey
NKGWSFVUYWPWEX-OEGPVOQTSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.2746 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.28188 262.9
[M+Na]+ 837.26382 263.0
[M-H]- 813.26732 255.5
[M+NH4]+ 832.30842 262.0
[M+K]+ 853.23776 269.6
[M+H-H2O]+ 797.27186 253.7
[M+HCOO]- 859.27280 262.9
[M+CH3COO]- 873.28845 266.0
[M+Na-2H]- 835.24927 276.1
[M]+ 814.27405 262.6
[M]- 814.27515 262.6
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.