CID 5276395

(2r,3r,4r,5s,6s)-2-[(1r,2r,3s,5r,6s)-3,5-diamino-2-[(2r,3r,4r,5s,6r)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-6-(fluoromethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C18H35FN4O10
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)O)O)N)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CF)O)O)O)O)N
InChI
InChI=1S/C18H35FN4O10/c19-2-6-10(25)13(28)14(29)18(30-6)33-16-9(24)4(21)1-5(22)15(16)32-17-8(23)12(27)11(26)7(3-20)31-17/h4-18,24-29H,1-3,20-23H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1
InChIKey
WNDVBWFSCFSPMY-YQAIQQJCSA-N
Compound name
(2R,3R,4R,5S,6S)-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.23373 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24101 215.9
[M+Na]+ 509.22295 216.3
[M-H]- 485.22645 207.4
[M+NH4]+ 504.26755 215.7
[M+K]+ 525.19689 220.3
[M+H-H2O]+ 469.23099 206.3
[M+HCOO]- 531.23193 217.8
[M+CH3COO]- 545.24758 248.4
[M+Na-2H]- 507.20840 246.8
[M]+ 486.23318 221.8
[M]- 486.23428 221.8
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.