CID 197342

2''-amino-2''-deoxyarbekacin

Structural Information

Molecular Formula
C22H45N7O9
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)N)NC(=O)[C@H](CCN)O)N)N
InChI
InChI=1S/C22H45N7O9/c23-4-3-12(31)20(34)29-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-15(28)14(27)16(32)13(7-30)36-22/h8-19,21-22,30-33H,1-7,23-28H2,(H,29,34)/t8-,9+,10-,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22+/m0/s1
InChIKey
RNGSOMJZBMQKAG-HJKCZAIBSA-N
Compound name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5S,6R)-3,4-diamino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

551.3279 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.33518 231.4
[M+Na]+ 574.31712 232.1
[M+NH4]+ 569.36172 232.8
[M+K]+ 590.29106 230.4
[M-H]- 550.32062 225.1
[M+Na-2H]- 572.30257 248.4
[M]+ 551.32735 230.9
[M]- 551.32845 230.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe