CID 15574862

Gentamycin x

Structural Information

Molecular Formula
C19H38N4O10
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)CO)O)O)N)N)N)O
InChI
InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
InChIKey
HFLKNINDVFJPQT-ZFAMMYHGSA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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

140
Patents

482.2588 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.26608 211.3
[M+Na]+ 505.24802 212.0
[M-H]- 481.25152 203.2
[M+NH4]+ 500.29262 211.1
[M+K]+ 521.22196 214.6
[M+H-H2O]+ 465.25606 201.4
[M+HCOO]- 527.25700 213.5
[M+CH3COO]- 541.27265 246.6
[M+Na-2H]- 503.23347 242.5
[M]+ 482.25825 217.1
[M]- 482.25935 217.1
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