CID 170456222

(2r,3r,4r,5r)-2-[(1s,2s,3r,4s,6r)-4-amino-3-[[(3s,4r)-4-amino-1-(aminomethyl)-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

Structural Information

Molecular Formula
C21H41N5O8
SMILES
CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC4C(O3)(O4)CN)N)N
InChI
InChI=1S/C21H41N5O8/c1-4-26-11-5-9(23)15(31-18-10(24)6-12-21(7-22,33-12)34-18)13(27)16(11)32-19-14(28)17(25-3)20(2,29)8-30-19/h9-19,25-29H,4-8,22-24H2,1-3H3/t9-,10+,11+,12?,13-,14+,15+,16-,17+,18-,19+,20-,21?/m0/s1
InChIKey
YJFMPAUUOZDFKJ-QCTAMBMPSA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(3S,4R)-4-amino-1-(aminomethyl)-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2955 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.302776 203.6
[M+Na]+ 514.284718 206.5
[M-H]- 490.288224 196.5
[M+NH4]+ 509.329323 204.5
[M+K]+ 530.258658 208.2
[M+H-H2O]+ 474.292760 193.5
[M+HCOO]- 536.293701 206.9
[M+CH3COO]- 550.309351 253.9
[M+Na-2H]- 512.270166 237.1
[M]+ 491.29495142 212.9
[M]- 491.29604858 212.9
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.