CID 5270890

(2s,3r,4r,5r,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-methyl-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C18H36N4O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)O)O)O)O
InChI
InChI=1S/C18H36N4O10/c1-4-9(23)13(27)14(28)18(29-4)32-16-10(24)5(20)2-6(21)15(16)31-17-8(22)12(26)11(25)7(3-19)30-17/h4-18,23-28H,2-3,19-22H2,1H3/t4-,5+,6-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16+,17+,18-/m0/s1
InChIKey
KBOFDYXUYIQNMI-VVPMSMQESA-N
Compound name
(2S,3R,4R,5R,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-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.24313 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25041 211.5
[M+Na]+ 491.23235 211.9
[M-H]- 467.23585 203.0
[M+NH4]+ 486.27695 211.3
[M+K]+ 507.20629 216.1
[M+H-H2O]+ 451.24039 202.0
[M+HCOO]- 513.24133 213.6
[M+CH3COO]- 527.25698 245.9
[M+Na-2H]- 489.21780 242.6
[M]+ 468.24258 217.5
[M]- 468.24368 217.5
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.