CID 191385

Antibiotic z-1159-2

Structural Information

Molecular Formula
C17H33N3O11
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
InChI
InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
InChIKey
QTUJBJINYXOXOU-VVPCINPTSA-N
Compound name
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

39
Patents

455.21152 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.21880 210.0
[M+Na]+ 478.20074 210.2
[M+NH4]+ 473.24534 209.6
[M+K]+ 494.17468 211.5
[M-H]- 454.20424 201.7
[M+Na-2H]- 476.18619 221.9
[M]+ 455.21097 207.4
[M]- 455.21207 207.4
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