CID 172879924

4'-uridylamikacin

Structural Information

Molecular Formula
C31H54N7O21P
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)N
InChI
InChI=1S/C31H54N7O21P/c32-3-1-11(40)27(49)36-10-5-9(34)24(23(48)25(10)58-29-19(44)16(35)17(42)13(7-39)56-29)57-30-22(47)20(45)26(12(6-33)55-30)59-60(51,52)53-8-14-18(43)21(46)28(54-14)38-4-2-15(41)37-31(38)50/h2,4,9-14,16-26,28-30,39-40,42-48H,1,3,5-8,32-35H2,(H,36,49)(H,51,52)(H,37,41,50)/t9-,10+,11-,12+,13+,14+,16-,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,28+,29+,30+/m0/s1
InChIKey
SKUFDPIDUOMXEB-ZMYZKUPWSA-N
Compound name
[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-2-hydroxycyclohexyl]oxy-2-(aminomethyl)-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

891.31104 Da
Monoisotopic Mass

-13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.31832 279.2
[M+Na]+ 914.30026 276.9
[M-H]- 890.30376 275.8
[M+NH4]+ 909.34486 278.5
[M+K]+ 930.27420 282.9
[M+H-H2O]+ 874.30830 270.0
[M+HCOO]- 936.30924 279.0
[M+CH3COO]- 950.32489 281.8
[M+Na-2H]- 912.28571 305.2
[M]+ 891.31049 278.0
[M]- 891.31159 278.0
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.