CID 512870

Antibiotic ji 20a

Structural Information

Molecular Formula
C19H39N5O9
SMILES
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)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)CN)O)O)N)N)N)O
InChI
InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
InChIKey
YQGZDAPJXRYYLX-ZFAMMYHGSA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

182
Patents

481.27478 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.28206 215.4
[M+Na]+ 504.26400 214.5
[M+NH4]+ 499.30860 215.1
[M+K]+ 520.23794 215.5
[M-H]- 480.26750 207.2
[M+Na-2H]- 502.24945 230.6
[M]+ 481.27423 212.9
[M]- 481.27533 212.9
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