CID 172879956

4'-uridylkanamycin a

Structural Information

Molecular Formula
C27H47N6O19P
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=CC(=O)NC4=O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)N)O)N
InChI
InChI=1S/C27H47N6O19P/c28-4-9-23(52-53(44,45)46-6-11-15(37)18(40)24(47-11)33-2-1-12(35)32-27(33)43)17(39)19(41)26(48-9)51-22-8(30)3-7(29)21(20(22)42)50-25-16(38)13(31)14(36)10(5-34)49-25/h1-2,7-11,13-26,34,36-42H,3-6,28-31H2,(H,44,45)(H,32,35,43)/t7-,8+,9-,10-,11-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1
InChIKey
OSOXVXUFALTCGQ-NVYYOQGOSA-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)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.26337 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.27065 260.3
[M+Na]+ 813.25259 259.7
[M-H]- 789.25609 254.9
[M+NH4]+ 808.29719 259.8
[M+K]+ 829.22653 264.9
[M+H-H2O]+ 773.26063 252.3
[M+HCOO]- 835.26157 260.8
[M+CH3COO]- 849.27722 264.2
[M+Na-2H]- 811.23804 283.0
[M]+ 790.26282 258.7
[M]- 790.26392 258.7
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

No patent data available for this compound.