CID 170455004

(3r,4r,5r,6s)-6-[(1s,2s,3r,4s,6r)-4-amino-3-[[(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-3-methyl-4-(methylamino)oxane-2,3,5-triol

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@@](C(O2)O)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N
InChI
InChI=1S/C21H41N5O8/c1-4-26-12-7-11(24)15(32-18-10(23)6-5-9(8-22)31-18)13(27)16(12)33-19-14(28)17(25-3)21(2,30)20(29)34-19/h5,10-20,25-30H,4,6-8,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19+,20?,21-/m1/s1
InChIKey
KNYUDIGUXSUTOM-UIJKNPGGSA-N
Compound name
(3R,4R,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-3-methyl-4-(methylamino)oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2955 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.302776 219.0
[M+Na]+ 514.284718 220.4
[M-H]- 490.288224 211.4
[M+NH4]+ 509.329323 219.4
[M+K]+ 530.258658 222.7
[M+H-H2O]+ 474.292760 208.1
[M+HCOO]- 536.293701 221.4
[M+CH3COO]- 550.309351 253.5
[M+Na-2H]- 512.270166 251.6
[M]+ 491.29495142 229.4
[M]- 491.29604858 229.4
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.