CID 21677481

Oxyapramycin

Structural Information

Molecular Formula
C21H41N5O12
SMILES
CN[C@H]1[C@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O
InChI
InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1
InChIKey
VDGAVKNERSZOPW-UZVIDTGHSA-N
Compound name
(2R,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

555.27515 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.28243 224.6
[M+Na]+ 578.26437 223.0
[M-H]- 554.26787 215.4
[M+NH4]+ 573.30897 224.0
[M+K]+ 594.23831 231.0
[M+H-H2O]+ 538.27241 218.2
[M+HCOO]- 600.27335 226.0
[M+CH3COO]- 614.28900 230.2
[M+Na-2H]- 576.24982 258.5
[M]+ 555.27460 230.8
[M]- 555.27570 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe