CID 46173981

Antibiotic ji 20b

Structural Information

Molecular Formula
C20H41N5O9
SMILES
C[C@H]([C@@H]1[C@H]([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@@](CO3)(C)O)NC)O)N)N)N)O)O)N
InChI
InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKey
WYJSPPYVEJPMJA-DJWUNRQOSA-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-[(1R)-1-aminoethyl]-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

2
References

208
Patents

495.29044 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.29772 217.1
[M+Na]+ 518.27966 217.7
[M-H]- 494.28316 209.9
[M+NH4]+ 513.32426 217.4
[M+K]+ 534.25360 221.0
[M+H-H2O]+ 478.28770 206.6
[M+HCOO]- 540.28864 219.5
[M+CH3COO]- 554.30429 223.9
[M+Na-2H]- 516.26511 251.0
[M]+ 495.28989 227.5
[M]- 495.29099 227.5
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