CID 12810388

Gentamicin a

Structural Information

Molecular Formula
C18H36N4O10
SMILES
CN[C@H]1[C@@H](CO[C@@H]([C@@H]1O)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/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
InChIKey
LKKVGKXCMYHKSL-QVNYEEQUSA-N
Compound name
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5S)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

4
Patents

468.24313 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25041 212.2
[M+Na]+ 491.23235 212.2
[M-H]- 467.23585 203.5
[M+NH4]+ 486.27695 211.7
[M+K]+ 507.20629 216.4
[M+H-H2O]+ 451.24039 202.2
[M+HCOO]- 513.24133 214.0
[M+CH3COO]- 527.25698 244.3
[M+Na-2H]- 489.21780 242.7
[M]+ 468.24258 217.6
[M]- 468.24368 217.6
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