CID 3073282

2''-amino-5,2''-dideoxyarbekacin

Structural Information

Molecular Formula
C22H45N7O8
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@H]2C[C@H]([C@@H](C[C@@H]2N)NC(=O)[C@H](CCN)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)N)N
InChI
InChI=1S/C22H45N7O8/c23-4-3-13(31)20(33)29-12-5-11(26)14(35-21-10(25)2-1-9(7-24)34-21)6-15(12)36-22-18(28)17(27)19(32)16(8-30)37-22/h9-19,21-22,30-32H,1-8,23-28H2,(H,29,33)/t9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,21+,22-/m0/s1
InChIKey
FSFLZIYCLPIOMU-JVEZQEQYSA-N
Compound name
(2S)-4-amino-N-[(1R,2R,4S,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]oxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

535.33295 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.34023 228.8
[M+Na]+ 558.32217 227.3
[M-H]- 534.32567 221.4
[M+NH4]+ 553.36677 228.8
[M+K]+ 574.29611 234.8
[M+H-H2O]+ 518.33021 216.6
[M+HCOO]- 580.33115 230.4
[M+CH3COO]- 594.34680 234.4
[M+Na-2H]- 556.30762 265.2
[M]+ 535.33240 243.5
[M]- 535.33350 243.5
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

patents stripe