CID 170455993

(2r,3r,4r,5s)-2-[(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-5-(hydroxymethyl)-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)(CO)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N
InChI
InChI=1S/C21H41N5O8/c1-3-26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-2)21(30,8-27)9-31-20/h4,11-20,25-30H,3,5-9,22-24H2,1-2H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
InChIKey
VZZFDFHKYFZBAK-MQDUPKMGSA-N
Compound name
(2R,3R,4R,5S)-2-[(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-5-(hydroxymethyl)-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

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.302776 218.8
[M+Na]+ 514.284718 219.9
[M-H]- 490.288224 211.0
[M+NH4]+ 509.329323 219.0
[M+K]+ 530.258658 222.6
[M+H-H2O]+ 474.292760 207.5
[M+HCOO]- 536.293701 221.1
[M+CH3COO]- 550.309351 251.8
[M+Na-2H]- 512.270166 250.9
[M]+ 491.29495142 228.8
[M]- 491.29604858 228.8
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.