CID 122676

Antibiotic bbk 311

Structural Information

Molecular Formula
C23H45N5O12
SMILES
CNC[C@@H]1C[C@@H]([C@H]([C@H](O1)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)O)NC(=O)[C@H](CCN)O)N)O)O
InChI
InChI=1S/C23H45N5O12/c1-27-6-8-4-12(31)15(32)22(37-8)39-19-9(25)5-10(28-21(36)11(30)2-3-24)20(18(19)35)40-23-17(34)14(26)16(33)13(7-29)38-23/h8-20,22-23,27,29-35H,2-7,24-26H2,1H3,(H,28,36)/t8-,9-,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,22+,23+/m0/s1
InChIKey
NFQSTZWJVAZQFI-CEDZBATRSA-N
Compound name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(methylaminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

583.30646 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.31374 232.4
[M+Na]+ 606.29568 230.7
[M-H]- 582.29918 225.3
[M+NH4]+ 601.34028 231.9
[M+K]+ 622.26962 235.8
[M+H-H2O]+ 566.30372 221.4
[M+HCOO]- 628.30466 233.6
[M+CH3COO]- 642.32031 237.6
[M+Na-2H]- 604.28113 265.9
[M]+ 583.30591 240.6
[M]- 583.30701 240.6
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