CID 439369

Dihydrostreptomycin

Structural Information

Molecular Formula
C21H41N7O12
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
InChI
InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKey
ASXBYYWOLISCLQ-HZYVHMACSA-N
Compound name
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1451
References

8914
Patents

583.2813 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.28858 231.3
[M+Na]+ 606.27052 229.9
[M-H]- 582.27402 226.3
[M+NH4]+ 601.31512 231.7
[M+K]+ 622.24446 239.6
[M+H-H2O]+ 566.27856 220.6
[M+HCOO]- 628.27950 233.2
[M+CH3COO]- 642.29515 237.1
[M+Na-2H]- 604.25597 265.1
[M]+ 583.28075 241.2
[M]- 583.28185 241.2
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