CID 123865

Geneticin

Structural Information

Molecular Formula
C20H40N4O10
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)O
InChI
InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKey
BRZYSWJRSDMWLG-DJWUNRQOSA-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-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1227
References

88829
Patents

496.27444 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.28172 215.8
[M+Na]+ 519.26366 216.4
[M-H]- 495.26716 208.6
[M+NH4]+ 514.30826 215.9
[M+K]+ 535.23760 218.5
[M+H-H2O]+ 479.27170 205.5
[M+HCOO]- 541.27264 218.1
[M+CH3COO]- 555.28829 250.7
[M+Na-2H]- 517.24911 247.8
[M]+ 496.27389 223.8
[M]- 496.27499 223.8
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